GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_21_H2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C30H42Cl2N2O5Ru
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: -1745.89180947 Eh

Energy Value Units
HF -1745.8918095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2709 5.1797 1.2429 5.7906

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.5673 -226.2969 -284.8413 -4.6677 3.0668 -0.7240

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Energies

Energy Value Units
SCF Done: -1757.10190801 Eh

Energy Value Units
HF -1757.101908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8355 5.0154 1.6449 5.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1126 -221.2067 -272.3684 -10.1555 1.3860 -2.0365

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Energies

Energy Value Units
SCF Done: -1777.17657317 Eh

Energy Value Units
HF -1777.1765732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8235 4.4713 2.3669 5.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.6644 -237.8267 -282.0981 -13.0202 -0.2379 -3.9771

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Energies

Energy Value Units
SCF Done: -1777.17657317 Eh
Zero-point correction 0.671923 Eh
Thermal correction to Energy 0.714409 Eh
Thermal correction to Enthalpy 0.715353 Eh
Thermal correction to Gibbs Free Energy 0.599318 Eh
Sum of electronic and zero-point Energies -1776.504650 Eh
Sum of electronic and thermal Energies -1776.462164 Eh
Sum of electronic and thermal Enthalpies -1776.461220 Eh
Sum of electronic and thermal Free Energies -1776.577255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8235 4.4713 2.3669 5.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.6647 -237.8267 -282.0981 -13.0202 -0.2379 -3.9771

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Energies

Energy Value Units
SCF Done: -1777.28694407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0969 3.8722 3.1572 5.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.4661 -237.5680 -282.6500 -14.8636 -0.5004 -5.9966

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Energies

Energy Value Units
SCF Done: -1777.22166712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0577 3.9024 3.1875 5.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7197 -237.6696 -282.8438 -14.7423 -0.4224 -5.6341

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Energies

Energy Value Units
SCF Done: -1777.22166712 Eh
Zero-point correction 0.669627 Eh
Thermal correction to Energy 0.716990 Eh
Thermal correction to Enthalpy 0.717934 Eh
Thermal correction to Gibbs Free Energy 0.588247 Eh
Sum of electronic and zero-point Energies -1776.552040 Eh
Sum of electronic and thermal Energies -1776.504677 Eh
Sum of electronic and thermal Enthalpies -1776.503733 Eh
Sum of electronic and thermal Free Energies -1776.633420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0577 3.9024 3.1875 5.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7197 -237.6697 -282.8438 -14.7423 -0.4224 -5.6341

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Energies

Energy Value Units
SCF Done: -1778.34569189 Eh

Energy Value Units
HF -1778.3456919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0789 4.1621 3.2772 5.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.0578 -247.0878 -290.1578 -14.3295 -0.4994 -5.8168

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