GENERAL INFO

Title: /OPTFREQ A7
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1092
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: -4655.29222383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5677 -5.1174 -1.8225 13.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.5654 -522.6901 -517.4382 34.4816 9.8049 -4.3927

JOB |

Energies

Energy Value Units
SCF Done: -4655.29222383 Eh
Zero-point correction 0.905568 Eh
Thermal correction to Energy 0.961662 Eh
Thermal correction to Enthalpy 0.962606 Eh
Thermal correction to Gibbs Free Energy 0.826992 Eh
Sum of electronic and zero-point Energies -4654.386656 Eh
Sum of electronic and thermal Energies -4654.330562 Eh
Sum of electronic and thermal Enthalpies -4654.329618 Eh
Sum of electronic and thermal Free Energies -4654.465232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1972 -4.9315 -1.3763 14.1556

Quadrupole moment

XX YY ZZ XY XZ YZ
-444.4422 -522.4524 -519.1082 31.3727 9.2677 -2.7521

Report data Creative Commons License
This HTML file Creative Commons License