GENERAL INFO

Title: Monoterpenes-22-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193080
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: -390.701637592 Eh
Zero-point correction 0.234798 Eh
Thermal correction to Energy 0.245419 Eh
Thermal correction to Enthalpy 0.246364 Eh
Thermal correction to Gibbs Free Energy 0.198788 Eh
Sum of electronic and zero-point Energies -390.466840 Eh
Sum of electronic and thermal Energies -390.456218 Eh
Sum of electronic and thermal Enthalpies -390.455274 Eh
Sum of electronic and thermal Free Energies -390.502849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5634 -0.0304 -0.2100 0.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5322 -62.6001 -63.5567 0.5224 0.4335 0.1921

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Energies

Energy Value Units
SCF Done: -390.701637592 Eh
Zero-point correction 0.234798 Eh
Thermal correction to Energy 0.245419 Eh
Thermal correction to Enthalpy 0.246364 Eh
Thermal correction to Gibbs Free Energy 0.198788 Eh
Sum of electronic and zero-point Energies -390.466840 Eh
Sum of electronic and thermal Energies -390.456218 Eh
Sum of electronic and thermal Enthalpies -390.455274 Eh
Sum of electronic and thermal Free Energies -390.502850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5634 -0.0304 -0.2100 0.6020

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5322 -62.6001 -63.5567 0.5224 0.4335 0.1921

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Energies

Energy Value Units
SCF Done: -387.965795197 Eh

alpha-alpha T2 = 0.5627865969e-01 E2 = -0.1600038072e+00
alpha-beta T2 = 0.3372623022e+00 E2 = -0.9744883935e+00
beta-beta T2 = 0.5627865969e-01 E2 = -0.1600038072e+00
ANorm 0.1204084557e+01
E2 -0.1294496008e+01
EUMP2 -0.38926029120521e+03
Energy Value Units
HF -387.9657952 Eh
MP2 -389.2602912 Eh
MP3 -389.3386394 Eh
MP4D -389.3716441 Eh
MP4DQ -389.3452801 Eh
MP4SDTQ -389.4072418 Eh
MP4SDQ -389.3572437 Eh
CCSD -389.3591488 Eh
CCSD(T) -389.4100313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4850 -0.0323 -0.1634 0.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1691 -63.6904 -64.8819 0.3362 0.3117 0.1067

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Energies

Energy Value Units
SCF Done: -387.973780424 Eh

alpha-alpha T2 = 0.5814799456e-01 E2 = -0.1624801394e+00
alpha-beta T2 = 0.3428959604e+00 E2 = -0.9833883128e+00
beta-beta T2 = 0.5814799456e-01 E2 = -0.1624801394e+00
ANorm 0.1207970177e+01
E2 -0.1308348592e+01
EUMP2 -0.38928212901580e+03
Energy Value Units
HF -387.9737804 Eh
MP2 -389.282129 Eh
MP3 -389.3590805 Eh
MP4D -389.3924563 Eh
MP4DQ -389.3651502 Eh
MP4SDQ -389.3776922 Eh
MP4SDTQ -389.4301171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5824 0.0171 -0.2727 0.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9956 -64.7248 -66.2070 0.5060 0.3423 0.2368

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Energies

Energy Value Units
SCF Done: -388.011133694 Eh

alpha-alpha T2 = 0.6496535325e-01 E2 = -0.1869184520e+00
alpha-beta T2 = 0.3907788163e+00 E2 = -0.1216288161e+01
beta-beta T2 = 0.6496535325e-01 E2 = -0.1869184520e+00
ANorm 0.1233170517e+01
E2 -0.1590125065e+01
EUMP2 -0.38960125875873e+03
Energy Value Units
HF -388.0111337 Eh
MP2 -389.6012588 Eh
MP3 -389.689036 Eh
MP4D -389.7259643 Eh
MP4DQ -389.685097 Eh
MP4SDQ -389.6964203 Eh
MP4SDTQ -389.7669284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5154 -0.0291 -0.1759 0.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9039 -63.2880 -64.3919 0.4005 0.3635 0.1482

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Energies

Energy Value Units
SCF Done: -388.090011000 Eh

alpha-alpha T2 = 0.6934718619e-01 E2 = -0.2169449384e+00
alpha-beta T2 = 0.4167685437e+00 E2 = -0.1674184753e+01
beta-beta T2 = 0.6934718619e-01 E2 = -0.2169449384e+00
ANorm 0.1247181990e+01
E2 -0.2108074630e+01
EUMP2 -0.39019808563037e+03
Energy Value Units
HF -388.090011 Eh
MP2 -390.1980856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6223 0.0116 -0.3025 0.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6451 -64.2175 -65.6537 0.5473 0.3508 0.3240

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Energies

Energy Value Units
SCF Done: -388.120316735 Eh

Energy Value Units
HF -388.1203167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6214 0.0114 -0.2961 0.6885

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6462 -64.1967 -65.6160 0.5537 0.3606 0.3107

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Energies

Energy Value Units
SCF Done: -388.126330452 Eh

Energy Value Units
HF -388.1263305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6219 0.0140 -0.2961 0.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6372 -64.1912 -65.6002 0.5475 0.3574 0.3132

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