GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_23_CH2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311976
Program: Gaussian 16 ES64L-G16RevC.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: -1860.39592080 Eh

Energy Value Units
HF -1860.3959208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6337 4.2077 2.3403 4.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5166 -252.5946 -289.5279 4.4443 -3.6781 3.2728

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Energies

Energy Value Units
SCF Done: -1872.41903331 Eh

Energy Value Units
HF -1872.4190333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4942 5.3955 2.3702 5.9138

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9576 -249.9347 -275.2807 3.4777 0.4298 -1.4540

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Energies

Energy Value Units
SCF Done: -1893.75969763 Eh

Energy Value Units
HF -1893.7596976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7420 3.8294 2.1507 4.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3824 -268.3396 -284.4818 4.8278 -2.5420 -7.8698

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Energies

Energy Value Units
SCF Done: -1893.75969763 Eh
Zero-point correction 0.727781 Eh
Thermal correction to Energy 0.777847 Eh
Thermal correction to Enthalpy 0.778791 Eh
Thermal correction to Gibbs Free Energy 0.644179 Eh
Sum of electronic and zero-point Energies -1893.031917 Eh
Sum of electronic and thermal Energies -1892.981850 Eh
Sum of electronic and thermal Enthalpies -1892.980906 Eh
Sum of electronic and thermal Free Energies -1893.115519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7418 3.8296 2.1508 4.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3829 -268.3406 -284.4818 4.8272 -2.5421 -7.8701

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Energies

Energy Value Units
SCF Done: -1893.87543854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8793 3.6501 1.0503 4.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.3476 -269.4801 -279.8744 7.0373 4.7563 -3.7298

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Energies

Energy Value Units
SCF Done: -1893.80511740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9098 3.5851 1.0005 4.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9818 -269.9043 -279.7862 6.9212 4.9992 -3.8809

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Energies

Energy Value Units
SCF Done: -1893.80511740 Eh
Zero-point correction 0.728711 Eh
Thermal correction to Energy 0.778247 Eh
Thermal correction to Enthalpy 0.779191 Eh
Thermal correction to Gibbs Free Energy 0.648233 Eh
Sum of electronic and zero-point Energies -1893.076407 Eh
Sum of electronic and thermal Energies -1893.026870 Eh
Sum of electronic and thermal Enthalpies -1893.025926 Eh
Sum of electronic and thermal Free Energies -1893.156884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9098 3.5851 1.0005 4.1835

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.9819 -269.9044 -279.7862 6.9211 4.9993 -3.8809

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Energies

Energy Value Units
SCF Done: -1895.02706531 Eh

Energy Value Units
HF -1895.0270653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3367 2.9953 0.7714 3.8765

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.6481 -275.3911 -290.6380 6.8903 5.0033 -3.0649

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