GENERAL INFO

Title: /OPTFREQ A8
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1091
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 85 H 33 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: -4655.32807946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6504 -3.0384 2.8825 14.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-443.2313 -510.8406 -515.0835 -25.4345 15.4506 17.2892

JOB |

Energies

Energy Value Units
SCF Done: -4655.32807946 Eh
Zero-point correction 0.906505 Eh
Thermal correction to Energy 0.962778 Eh
Thermal correction to Enthalpy 0.963722 Eh
Thermal correction to Gibbs Free Energy 0.825792 Eh
Sum of electronic and zero-point Energies -4654.421575 Eh
Sum of electronic and thermal Energies -4654.365301 Eh
Sum of electronic and thermal Enthalpies -4654.364357 Eh
Sum of electronic and thermal Free Energies -4654.502288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.9356 -3.1280 2.8271 14.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-443.0676 -510.1866 -515.1217 -25.9528 15.2826 17.2536

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