GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_20_CH2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C33H46Cl2N2O5Ru
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: -1860.43491074 Eh

Energy Value Units
HF -1860.4349107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3453 5.5465 0.6012 5.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0417 -251.0088 -300.4959 -12.5586 11.9940 -0.1277

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Energies

Energy Value Units
SCF Done: -1872.44589972 Eh

Energy Value Units
HF -1872.4458997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3765 6.3707 1.1631 6.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4124 -249.1814 -286.8884 -14.7692 8.8481 -1.2633

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Energies

Energy Value Units
SCF Done: -1893.81906655 Eh

Energy Value Units
HF -1893.8190665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9123 5.7015 2.3259 6.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.6691 -267.6722 -298.9491 -21.3212 6.2386 -2.5356

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Energies

Energy Value Units
SCF Done: -1893.81906655 Eh
Zero-point correction 0.729907 Eh
Thermal correction to Energy 0.781118 Eh
Thermal correction to Enthalpy 0.782062 Eh
Thermal correction to Gibbs Free Energy 0.644958 Eh
Sum of electronic and zero-point Energies -1893.089160 Eh
Sum of electronic and thermal Energies -1893.037949 Eh
Sum of electronic and thermal Enthalpies -1893.037005 Eh
Sum of electronic and thermal Free Energies -1893.174109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9121 5.7017 2.3258 6.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.6695 -267.6732 -298.9490 -21.3205 6.2385 -2.5354

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Energies

Energy Value Units
SCF Done: -1893.89088509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9128 5.6318 2.2202 6.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6327 -267.0114 -299.2221 -20.1706 7.0299 -2.0201

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Energies

Energy Value Units
SCF Done: -1893.82058651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8873 5.5161 2.1898 6.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0877 -266.6080 -300.3179 -19.4009 6.9946 -2.6730

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Energies

Energy Value Units
SCF Done: -1893.82058651 Eh
Zero-point correction 0.730337 Eh
Thermal correction to Energy 0.781298 Eh
Thermal correction to Enthalpy 0.782242 Eh
Thermal correction to Gibbs Free Energy 0.646359 Eh
Sum of electronic and zero-point Energies -1893.090250 Eh
Sum of electronic and thermal Energies -1893.039288 Eh
Sum of electronic and thermal Enthalpies -1893.038344 Eh
Sum of electronic and thermal Free Energies -1893.174227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8873 5.5161 2.1898 6.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.0876 -266.6080 -300.3179 -19.4009 6.9946 -2.6730

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Energies

Energy Value Units
SCF Done: -1895.03860509 Eh

Energy Value Units
HF -1895.0386051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2982 4.6137 2.4076 5.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6120 -270.7553 -308.5245 -21.5727 7.6509 -3.3450

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