GENERAL INFO

Title: /OPTFREQ A3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1096
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: -4655.28487436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5540 0.1361 -0.5329 16.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.7777 -483.3646 -526.2660 -4.1604 1.0064 -1.1070

JOB |

Energies

Energy Value Units
SCF Done: -4655.28487436 Eh
Zero-point correction 0.903303 Eh
Thermal correction to Energy 0.960667 Eh
Thermal correction to Enthalpy 0.961611 Eh
Thermal correction to Gibbs Free Energy 0.818834 Eh
Sum of electronic and zero-point Energies -4654.381571 Eh
Sum of electronic and thermal Energies -4654.324207 Eh
Sum of electronic and thermal Enthalpies -4654.323263 Eh
Sum of electronic and thermal Free Energies -4654.466041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.5935 0.1392 -0.5447 16.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-407.7072 -483.3092 -526.3175 -4.1822 0.8815 -1.0632

Report data Creative Commons License
This HTML file Creative Commons License