GENERAL INFO

Title: Monoterpenes-03-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193099
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: -390.705007453 Eh
Zero-point correction 0.236188 Eh
Thermal correction to Energy 0.245586 Eh
Thermal correction to Enthalpy 0.246530 Eh
Thermal correction to Gibbs Free Energy 0.203068 Eh
Sum of electronic and zero-point Energies -390.468820 Eh
Sum of electronic and thermal Energies -390.459422 Eh
Sum of electronic and thermal Enthalpies -390.458477 Eh
Sum of electronic and thermal Free Energies -390.501939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0326 0.0590 0.0000 0.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4001 -62.0997 -63.2441 0.0829 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -390.705007454 Eh
Zero-point correction 0.236188 Eh
Thermal correction to Energy 0.245586 Eh
Thermal correction to Enthalpy 0.246530 Eh
Thermal correction to Gibbs Free Energy 0.203068 Eh
Sum of electronic and zero-point Energies -390.468820 Eh
Sum of electronic and thermal Energies -390.459422 Eh
Sum of electronic and thermal Enthalpies -390.458477 Eh
Sum of electronic and thermal Free Energies -390.501939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0326 0.0591 -0.0000 0.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4002 -62.0997 -63.2441 0.0829 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -387.968259117 Eh

alpha-alpha T2 = 0.5827364285e-01 E2 = -0.1668932254e+00
alpha-beta T2 = 0.3314871650e+00 E2 = -0.9841350080e+00
beta-beta T2 = 0.5827364285e-01 E2 = -0.1668932254e+00
ANorm 0.1203343031e+01
E2 -0.1317921459e+01
EUMP2 -0.38928618057612e+03
Energy Value Units
HF -387.9682591 Eh
MP2 -389.2861806 Eh
MP3 -389.3547829 Eh
MP4D -389.3878518 Eh
MP4DQ -389.3617814 Eh
MP4SDTQ -389.4250091 Eh
MP4SDQ -389.3727949 Eh
CCSD -389.3735561 Eh
CCSD(T) -389.4249738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0068 0.0800 0.0000 0.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4782 -62.7925 -64.1598 0.0597 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -387.972227765 Eh

alpha-alpha T2 = 0.5983929903e-01 E2 = -0.1691483414e+00
alpha-beta T2 = 0.3363577288e+00 E2 = -0.9929808641e+00
beta-beta T2 = 0.5983929903e-01 E2 = -0.1691483414e+00
ANorm 0.1206663303e+01
E2 -0.1331277547e+01
EUMP2 -0.38930350531196e+03
Energy Value Units
HF -387.9722278 Eh
MP2 -389.3035053 Eh
MP3 -389.370768 Eh
MP4D -389.4044837 Eh
MP4DQ -389.3776912 Eh
MP4SDQ -389.3897071 Eh
MP4SDTQ -389.4441399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0068 0.0473 0.0000 0.0478

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2349 -63.5954 -64.9057 0.0230 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -388.012604329 Eh

alpha-alpha T2 = 0.6705061694e-01 E2 = -0.1950299686e+00
alpha-beta T2 = 0.3847755270e+00 E2 = -0.1229633754e+01
beta-beta T2 = 0.6705061694e-01 E2 = -0.1950299686e+00
ANorm 0.1232427183e+01
E2 -0.1619693691e+01
EUMP2 -0.38963229802028e+03
Energy Value Units
HF -388.0126043 Eh
MP2 -389.632298 Eh
MP3 -389.7080677 Eh
MP4D -389.7457513 Eh
MP4DQ -389.705261 Eh
MP4SDQ -389.7159549 Eh
MP4SDTQ -389.7899848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0150 0.0681 0.0000 0.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0819 -62.5634 -63.8120 0.0699 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -388.086138867 Eh

alpha-alpha T2 = 0.7109560607e-01 E2 = -0.2249268886e+00
alpha-beta T2 = 0.4098668656e+00 E2 = -0.1687558885e+01
beta-beta T2 = 0.7109560607e-01 E2 = -0.2249268886e+00
ANorm 0.1245816230e+01
E2 -0.2137412662e+01
EUMP2 -0.39022355152929e+03
Energy Value Units
HF -388.0861389 Eh
MP2 -390.2235515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 0.0558 0.0000 0.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7373 -63.1689 -64.4203 0.0241 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -388.115335819 Eh

Energy Value Units
HF -388.1153358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 0.0570 0.0000 0.0603

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7291 -63.1552 -64.4250 0.0288 -0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -388.121248464 Eh

Energy Value Units
HF -388.1212485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0182 0.0561 0.0000 0.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7104 -63.1458 -64.4047 0.0279 -0.0000 0.0000

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