GENERAL INFO

Title: Monoterpenes-23-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193079
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD RMP4SDTQ RMP2-Full RHF G4
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

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Energies

Energy Value Units
SCF Done: -390.702533174 Eh
Zero-point correction 0.235185 Eh
Thermal correction to Energy 0.245552 Eh
Thermal correction to Enthalpy 0.246496 Eh
Thermal correction to Gibbs Free Energy 0.199430 Eh
Sum of electronic and zero-point Energies -390.467348 Eh
Sum of electronic and thermal Energies -390.456981 Eh
Sum of electronic and thermal Enthalpies -390.456037 Eh
Sum of electronic and thermal Free Energies -390.503104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3117 -0.3795 0.4325 0.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9471 -61.8180 -63.6006 1.2667 -0.6899 -0.1987

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Energies

Energy Value Units
SCF Done: -390.702533174 Eh
Zero-point correction 0.235185 Eh
Thermal correction to Energy 0.245552 Eh
Thermal correction to Enthalpy 0.246496 Eh
Thermal correction to Gibbs Free Energy 0.199430 Eh
Sum of electronic and zero-point Energies -390.467348 Eh
Sum of electronic and thermal Energies -390.456981 Eh
Sum of electronic and thermal Enthalpies -390.456037 Eh
Sum of electronic and thermal Free Energies -390.503104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3117 -0.3795 0.4325 0.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9471 -61.8180 -63.6006 1.2668 -0.6899 -0.1987

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Energies

Energy Value Units
SCF Done: -387.965751679 Eh

alpha-alpha T2 = 0.5621832617e-01 E2 = -0.1599553405e+00
alpha-beta T2 = 0.3369401985e+00 E2 = -0.9740544825e+00
beta-beta T2 = 0.5621832617e-01 E2 = -0.1599553405e+00
ANorm 0.1203900681e+01
E2 -0.1293965163e+01
EUMP2 -0.38925971684231e+03
Energy Value Units
HF -387.9657517 Eh
MP2 -389.2597168 Eh
MP3 -389.3382454 Eh
MP4D -389.3712495 Eh
MP4DQ -389.345027 Eh
MP4SDTQ -389.4068805 Eh
MP4SDQ -389.3570501 Eh
CCSD -389.3589364 Eh
CCSD(T) -389.4097614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2972 -0.3230 0.3598 0.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5680 -62.6109 -65.0296 1.2981 -0.8541 -0.3504

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Energies

Energy Value Units
SCF Done: -387.973974235 Eh

alpha-alpha T2 = 0.5800223057e-01 E2 = -0.1623027222e+00
alpha-beta T2 = 0.3423816135e+00 E2 = -0.9826005403e+00
beta-beta T2 = 0.5800223057e-01 E2 = -0.1623027222e+00
ANorm 0.1207636566e+01
E2 -0.1307205985e+01
EUMP2 -0.38928118021927e+03
Energy Value Units
HF -387.9739742 Eh
MP2 -389.2811802 Eh
MP3 -389.3584256 Eh
MP4D -389.3917636 Eh
MP4DQ -389.3646296 Eh
MP4SDQ -389.3772263 Eh
MP4SDTQ -389.4294005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 -0.3797 0.4595 0.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9914 -63.3808 -66.2860 1.5253 -0.9469 -0.3460

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Energies

Energy Value Units
SCF Done: -388.011558515 Eh

alpha-alpha T2 = 0.6486158885e-01 E2 = -0.1868133693e+00
alpha-beta T2 = 0.3903517477e+00 E2 = -0.1215708109e+01
beta-beta T2 = 0.6486158885e-01 E2 = -0.1868133693e+00
ANorm 0.1232913186e+01
E2 -0.1589334848e+01
EUMP2 -0.38960089336284e+03
Energy Value Units
HF -388.0115585 Eh
MP2 -389.6008934 Eh
MP3 -389.6890347 Eh
MP4D -389.725927 Eh
MP4DQ -389.685206 Eh
MP4SDQ -389.6965514 Eh
MP4SDTQ -389.7668173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3170 -0.3491 0.4049 0.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4598 -62.2615 -64.4145 1.3012 -0.8192 -0.3364

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Energies

Energy Value Units
SCF Done: -388.090669848 Eh

alpha-alpha T2 = 0.6923522169e-01 E2 = -0.2168351403e+00
alpha-beta T2 = 0.4163916891e+00 E2 = -0.1673719618e+01
beta-beta T2 = 0.6923522169e-01 E2 = -0.2168351403e+00
ANorm 0.1246941110e+01
E2 -0.2107389899e+01
EUMP2 -0.39019805974702e+03
Energy Value Units
HF -388.0906698 Eh
MP2 -390.1980597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3604 -0.4140 0.4943 0.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7434 -62.9310 -65.6164 1.5625 -0.9442 -0.3550

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Energies

Energy Value Units
SCF Done: -388.121029360 Eh

Energy Value Units
HF -388.1210294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3592 -0.4137 0.4967 0.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7356 -62.9273 -65.5700 1.5511 -0.9445 -0.3412

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Energies

Energy Value Units
SCF Done: -388.127027135 Eh

Energy Value Units
HF -388.1270271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3581 -0.4130 0.4956 0.7378

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7320 -62.9216 -65.5460 1.5448 -0.9395 -0.3436

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