GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_21_CH2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C31H42Cl2N2O5Ru
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: -1783.22836631 Eh

Energy Value Units
HF -1783.2283663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5169 4.7113 3.5378 6.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9671 -231.0905 -290.2342 -15.9850 8.1609 -7.8373

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Energies

Energy Value Units
SCF Done: -1794.70462427 Eh

Energy Value Units
HF -1794.7046243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8006 5.5544 3.6473 6.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9535 -229.3305 -277.4488 -17.4454 5.7339 -8.2885

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Energies

Energy Value Units
SCF Done: -1815.21754908 Eh

Energy Value Units
HF -1815.2175491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4860 4.8617 4.9946 6.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2499 -245.8381 -287.4049 -26.4114 4.6600 -12.8225

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Energies

Energy Value Units
SCF Done: -1815.21754908 Eh
Zero-point correction 0.671602 Eh
Thermal correction to Energy 0.716225 Eh
Thermal correction to Enthalpy 0.717169 Eh
Thermal correction to Gibbs Free Energy 0.594990 Eh
Sum of electronic and zero-point Energies -1814.545948 Eh
Sum of electronic and thermal Energies -1814.501324 Eh
Sum of electronic and thermal Enthalpies -1814.500380 Eh
Sum of electronic and thermal Free Energies -1814.622559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4862 4.8619 4.9946 6.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2503 -245.8389 -287.4048 -26.4108 4.6600 -12.8224

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Energies

Energy Value Units
SCF Done: -1815.33812728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0817 5.5050 2.2021 5.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.0442 -251.6321 -288.2912 -19.5525 -2.7838 -2.3801

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Energies

Energy Value Units
SCF Done: -1815.27132454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0915 5.5380 1.8570 5.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1016 -251.9867 -288.5010 -18.6849 -3.3014 -1.3023

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Energies

Energy Value Units
SCF Done: -1815.27132454 Eh
Zero-point correction 0.673454 Eh
Thermal correction to Energy 0.721896 Eh
Thermal correction to Enthalpy 0.722840 Eh
Thermal correction to Gibbs Free Energy 0.590450 Eh
Sum of electronic and zero-point Energies -1814.597871 Eh
Sum of electronic and thermal Energies -1814.549428 Eh
Sum of electronic and thermal Enthalpies -1814.548484 Eh
Sum of electronic and thermal Free Energies -1814.680874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0915 5.5381 1.8570 5.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1017 -251.9870 -288.5009 -18.6847 -3.3014 -1.3023

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Energies

Energy Value Units
SCF Done: -1816.41930806 Eh

Energy Value Units
HF -1816.4193081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5665 4.6988 1.9382 5.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.3989 -256.2199 -296.5696 -20.7702 -3.4838 -1.2149

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