GENERAL INFO

Title: /OPTFREQ B1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/692
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 59 H 49 N 1 O 2 P 2 Rh 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3674.31541676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9814 1.0609 3.2692 3.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.0902 -349.3634 -365.4575 -17.3189 -3.6968 -3.5663

JOB |

Energies

Energy Value Units
SCF Done: -3674.31541676 Eh
Zero-point correction 0.916256 Eh
Thermal correction to Energy 0.973819 Eh
Thermal correction to Enthalpy 0.974763 Eh
Thermal correction to Gibbs Free Energy 0.823422 Eh
Sum of electronic and zero-point Energies -3673.399161 Eh
Sum of electronic and thermal Energies -3673.341598 Eh
Sum of electronic and thermal Enthalpies -3673.340654 Eh
Sum of electronic and thermal Free Energies -3673.491995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9814 1.0609 3.2692 3.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-298.0892 -349.3629 -365.4570 -17.3190 -3.6967 -3.5665

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