GENERAL INFO

Title: /GeomOpt_OLYP_SP_B3LYP Ru8_21_PMe3_PR2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/311970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Foscato, Marco: Giovanni, Occhipinti: Sondre H., Hopen Eliasson: Vidar R., Jensen
Formula: C33H49Cl2N2O4PRu
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: -1794.47897536 Eh

Energy Value Units
HF -1794.4789754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4969 2.6765 0.1879 3.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.3262 -243.1568 -310.4832 -27.0600 1.6627 0.7305

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Energies

Energy Value Units
SCF Done: -1806.34790265 Eh

Energy Value Units
HF -1806.3479027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3054 3.3718 0.2389 3.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.2943 -238.8671 -297.6966 -28.3086 -1.5582 0.1550

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Energies

Energy Value Units
SCF Done: -1826.80780250 Eh

Energy Value Units
HF -1826.8078025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6692 3.4314 1.1099 3.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.3527 -263.5233 -308.4882 -41.4535 -6.3194 -0.5114

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Energies

Energy Value Units
SCF Done: -1826.80780250 Eh
Zero-point correction 0.760231 Eh
Thermal correction to Energy 0.807006 Eh
Thermal correction to Enthalpy 0.807950 Eh
Thermal correction to Gibbs Free Energy 0.681799 Eh
Sum of electronic and zero-point Energies -1826.047571 Eh
Sum of electronic and thermal Energies -1826.000797 Eh
Sum of electronic and thermal Enthalpies -1825.999852 Eh
Sum of electronic and thermal Free Energies -1826.126003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6692 3.4314 1.1099 3.6680

Quadrupole moment

XX YY ZZ XY XZ YZ
-302.3531 -263.5233 -308.4882 -41.4536 -6.3194 -0.5114

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Energies

Energy Value Units
SCF Done: -1827.06185546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0251 2.5253 2.8892 3.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.9003 -257.7083 -309.2134 -19.0100 -1.0328 -4.0985

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Energies

Energy Value Units
SCF Done: -1826.98687064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0642 2.6297 2.7296 3.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8858 -258.3835 -309.4129 -19.0855 -1.5689 -3.2073

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Energies

Energy Value Units
SCF Done: -1826.98687064 Eh
Zero-point correction 0.759784 Eh
Thermal correction to Energy 0.813012 Eh
Thermal correction to Enthalpy 0.813957 Eh
Thermal correction to Gibbs Free Energy 0.670893 Eh
Sum of electronic and zero-point Energies -1826.227087 Eh
Sum of electronic and thermal Energies -1826.173858 Eh
Sum of electronic and thermal Enthalpies -1826.172914 Eh
Sum of electronic and thermal Free Energies -1826.315978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0642 2.6297 2.7296 3.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8858 -258.3835 -309.4129 -19.0855 -1.5689 -3.2073

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Energies

Energy Value Units
SCF Done: -1828.19875046 Eh

Energy Value Units
HF -1828.1987505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0240 2.6213 2.8316 3.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.5934 -267.2126 -317.3462 -18.9683 -1.6961 -3.4202

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