GENERAL INFO

Title: /C60ACET/OPTFREQ A9_56
Browse item: https://iochem.udg.edu:8443/browse/handle/100/891
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 100 H 34 Cl 1 P 2 Rh 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -5084.67135100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5458 -0.3536 3.7340 11.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-587.3097 -601.3130 -608.5463 -2.0789 17.1500 2.3305

JOB |

Energies

Energy Value Units
SCF Done: -5084.67135100 Eh
Zero-point correction 0.997859 Eh
Thermal correction to Energy 1.059623 Eh
Thermal correction to Enthalpy 1.060567 Eh
Thermal correction to Gibbs Free Energy 0.905825 Eh
Sum of electronic and zero-point Energies -5083.673492 Eh
Sum of electronic and thermal Energies -5083.611728 Eh
Sum of electronic and thermal Enthalpies -5083.610784 Eh
Sum of electronic and thermal Free Energies -5083.765526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5457 -0.3533 3.7340 11.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-587.3097 -601.3126 -608.5458 -2.0792 17.1498 2.3308

Report data Creative Commons License
This HTML file Creative Commons License