GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru9_22_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311977
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C38H60Cl2N2Ru
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: -1686.12655866 Eh

Energy Value Units
HF -1686.1265587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 3.2872 0.0379 3.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.9577 -257.5777 -312.0538 0.0360 1.4380 0.0116

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Energies

Energy Value Units
SCF Done: -1697.79967086 Eh

Energy Value Units
HF -1697.7996709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0186 4.5050 0.0305 4.5052

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.4590 -254.9796 -298.4254 0.0297 1.2241 0.0092

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Energies

Energy Value Units
SCF Done: -1716.39953786 Eh

Energy Value Units
HF -1716.3995379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0190 3.6374 0.0246 3.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.2949 -275.1687 -306.2020 0.0213 0.3644 0.0139

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Energies

Energy Value Units
SCF Done: -1716.39953785 Eh
Zero-point correction 0.909529 Eh
Thermal correction to Energy 0.948260 Eh
Thermal correction to Enthalpy 0.949204 Eh
Thermal correction to Gibbs Free Energy 0.847287 Eh
Sum of electronic and zero-point Energies -1715.490009 Eh
Sum of electronic and thermal Energies -1715.451278 Eh
Sum of electronic and thermal Enthalpies -1715.450334 Eh
Sum of electronic and thermal Free Energies -1715.552251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0190 3.6374 0.0246 3.6375

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.2950 -275.1687 -306.2020 0.0213 0.3644 0.0139

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Energies

Energy Value Units
SCF Done: -1716.73934060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0331 4.9787 0.0024 4.9788

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3029 -277.5508 -302.1625 -0.0417 6.7699 0.1781

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Energies

Energy Value Units
SCF Done: -1716.66075150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0175 4.9438 -0.0410 4.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4585 -278.0122 -302.3201 -0.0767 6.9712 0.0666

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Energies

Energy Value Units
SCF Done: -1716.66075150 Eh
Zero-point correction 0.899756 Eh
Thermal correction to Energy 0.951199 Eh
Thermal correction to Enthalpy 0.952143 Eh
Thermal correction to Gibbs Free Energy 0.817910 Eh
Sum of electronic and zero-point Energies -1715.760995 Eh
Sum of electronic and thermal Energies -1715.709553 Eh
Sum of electronic and thermal Enthalpies -1715.708609 Eh
Sum of electronic and thermal Free Energies -1715.842842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0175 4.9438 -0.0410 4.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-265.4584 -278.0122 -302.3201 -0.0767 6.9712 0.0666

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Energies

Energy Value Units
SCF Done: -1717.83024605 Eh

Energy Value Units
HF -1717.830246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0149 4.4927 -0.0492 4.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.8483 -286.2623 -312.2145 -0.0458 7.2082 0.0453

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