GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_7_CH2O_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312002
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C37H54Cl2N2O3Ru
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: -1866.97824272 Eh

Energy Value Units
HF -1866.9782427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1300 2.8712 4.4735 5.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.6688 -280.0736 -268.0284 -36.4841 10.7542 -3.5889

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Energies

Energy Value Units
SCF Done: -1879.33129822 Eh

Energy Value Units
HF -1879.3312982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 2.4766 5.9966 6.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.8518 -270.8291 -267.5020 -30.3756 7.1125 -3.8395

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Energies

Energy Value Units
SCF Done: -1900.46571911 Eh

Energy Value Units
HF -1900.4657191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0656 1.7813 4.6612 4.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.6018 -291.6500 -283.7666 -32.0084 5.2629 -7.5389

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Energies

Energy Value Units
SCF Done: -1900.46571911 Eh
Zero-point correction 0.837409 Eh
Thermal correction to Energy 0.885394 Eh
Thermal correction to Enthalpy 0.886338 Eh
Thermal correction to Gibbs Free Energy 0.758056 Eh
Sum of electronic and zero-point Energies -1899.628310 Eh
Sum of electronic and thermal Energies -1899.580325 Eh
Sum of electronic and thermal Enthalpies -1899.579381 Eh
Sum of electronic and thermal Free Energies -1899.707663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 1.7816 4.6614 4.9907

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.6019 -291.6509 -283.7673 -32.0079 5.2632 -7.5398

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Energies

Energy Value Units
SCF Done: -1900.60907089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0092 0.6048 4.1252 4.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.1652 -276.7262 -282.4800 -30.3605 7.2770 -6.9958

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Energies

Energy Value Units
SCF Done: -1900.53180292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1222 0.5570 4.0860 4.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5135 -277.5802 -282.6831 -29.4847 8.0011 -7.1458

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Energies

Energy Value Units
SCF Done: -1900.53180292 Eh
Zero-point correction 0.835201 Eh
Thermal correction to Energy 0.888739 Eh
Thermal correction to Enthalpy 0.889684 Eh
Thermal correction to Gibbs Free Energy 0.748863 Eh
Sum of electronic and zero-point Energies -1899.696602 Eh
Sum of electronic and thermal Energies -1899.643064 Eh
Sum of electronic and thermal Enthalpies -1899.642119 Eh
Sum of electronic and thermal Free Energies -1899.782940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1222 0.5570 4.0860 4.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5136 -277.5803 -282.6832 -29.4847 8.0011 -7.1459

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Energies

Energy Value Units
SCF Done: -1901.78615679 Eh

Energy Value Units
HF -1901.7861568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5817 -0.3048 3.8018 4.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.2752 -283.1731 -291.0666 -30.2718 8.4006 -6.4392

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