GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_8_CH2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311998
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C33H42Cl2N2O9Ru
Calculation type: Geometry optimization Minimum
Method(s): RHF ROLYP RB3LYP
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: -2153.35863720 Eh

Energy Value Units
HF -2153.3586372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7112 2.4873 2.1915 3.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7219 -277.1580 -296.7549 -4.5481 12.0687 15.9481

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Energies

Energy Value Units
SCF Done: -2166.71800822 Eh

Energy Value Units
HF -2166.7180082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5824 3.9007 3.2716 5.7086

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1252 -271.6110 -278.6795 -3.4304 9.8496 8.0430

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Energies

Energy Value Units
SCF Done: -2192.10665098 Eh

Energy Value Units
HF -2192.106651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9442 1.0884 3.2881 5.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0308 -296.6821 -292.1625 -1.4962 6.4240 9.1104

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Energies

Energy Value Units
SCF Done: -2192.10665098 Eh
Zero-point correction 0.698088 Eh
Thermal correction to Energy 0.750258 Eh
Thermal correction to Enthalpy 0.751202 Eh
Thermal correction to Gibbs Free Energy 0.612264 Eh
Sum of electronic and zero-point Energies -2191.408563 Eh
Sum of electronic and thermal Energies -2191.356393 Eh
Sum of electronic and thermal Enthalpies -2191.355449 Eh
Sum of electronic and thermal Free Energies -2191.494387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9441 1.0886 3.2881 5.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0311 -296.6833 -292.1624 -1.4957 6.4241 9.1102

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Energies

Energy Value Units
SCF Done: -2192.22737469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6940 -0.3493 4.5624 6.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.6360 -287.4721 -294.1534 -2.9381 10.5356 6.5612

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Energies

Energy Value Units
SCF Done: -2192.15744132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7213 -0.1482 4.4906 6.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7443 -288.9820 -293.5587 -3.7194 10.3526 5.4177

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Energies

Energy Value Units
SCF Done: -2192.15744132 Eh
Zero-point correction 0.699654 Eh
Thermal correction to Energy 0.753677 Eh
Thermal correction to Enthalpy 0.754621 Eh
Thermal correction to Gibbs Free Energy 0.612845 Eh
Sum of electronic and zero-point Energies -2191.457787 Eh
Sum of electronic and thermal Energies -2191.403764 Eh
Sum of electronic and thermal Enthalpies -2191.402820 Eh
Sum of electronic and thermal Free Energies -2191.544597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7213 -0.1482 4.4906 6.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.7443 -288.9821 -293.5587 -3.7195 10.3527 5.4177

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Energies

Energy Value Units
SCF Done: -2193.55486836 Eh

Energy Value Units
HF -2193.5548684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0769 -0.6089 4.0024 6.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3351 -294.2198 -303.1477 -4.6028 12.1334 6.4698

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