GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_23_PMe3_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311974
Program: Gaussian 16 ES64L-G16RevC.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C35H53Cl2N2O4PRu
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: -1871.75265657 Eh

Energy Value Units
HF -1871.7526566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3301 1.7696 0.2767 2.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.9385 -256.0634 -309.4753 2.3028 -3.1197 2.7340

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Energies

Energy Value Units
SCF Done: -1884.17259786 Eh

Energy Value Units
HF -1884.1725979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3495 2.7947 0.2260 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.0792 -251.3947 -294.0784 1.9795 0.5001 -0.6492

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Energies

Energy Value Units
SCF Done: -1905.47832736 Eh

Energy Value Units
HF -1905.4783274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 1.6391 0.0630 1.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.0484 -277.8783 -302.6115 -0.5510 -2.8867 -4.3673

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Energies

Energy Value Units
SCF Done: -1905.47832736 Eh
Zero-point correction 0.814542 Eh
Thermal correction to Energy 0.868297 Eh
Thermal correction to Enthalpy 0.869242 Eh
Thermal correction to Gibbs Free Energy 0.727818 Eh
Sum of electronic and zero-point Energies -1904.663785 Eh
Sum of electronic and thermal Energies -1904.610030 Eh
Sum of electronic and thermal Enthalpies -1904.609086 Eh
Sum of electronic and thermal Free Energies -1904.750509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0881 1.6391 0.0630 1.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.0484 -277.8783 -302.6115 -0.5509 -2.8868 -4.3672

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Energies

Energy Value Units
SCF Done: -1905.59551303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0566 1.9200 -0.5430 2.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.0041 -281.1832 -299.1154 -0.4088 5.5110 -1.1051

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Energies

Energy Value Units
SCF Done: -1905.51731521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0756 1.9460 -0.5316 2.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.7619 -282.2320 -299.0313 -0.0831 5.2774 -1.5734

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Energies

Energy Value Units
SCF Done: -1905.51731521 Eh
Zero-point correction 0.815357 Eh
Thermal correction to Energy 0.871205 Eh
Thermal correction to Enthalpy 0.872149 Eh
Thermal correction to Gibbs Free Energy 0.726396 Eh
Sum of electronic and zero-point Energies -1904.701958 Eh
Sum of electronic and thermal Energies -1904.646110 Eh
Sum of electronic and thermal Enthalpies -1904.645166 Eh
Sum of electronic and thermal Free Energies -1904.790919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0756 1.9460 -0.5316 2.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.7618 -282.2321 -299.0313 -0.0831 5.2774 -1.5734

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Energies

Energy Value Units
SCF Done: -1906.80374221 Eh

Energy Value Units
HF -1906.8037422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1625 2.1501 -0.5824 2.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.4011 -291.7925 -310.1754 -2.5445 5.1304 -1.7467

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