GENERAL INFO

Title: /C60ACET/OPTFREQ C7_66
Browse item: https://iochem.udg.edu:8443/browse/handle/100/860
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 82 H 19 Cl 1 P 1 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: -4048.26172002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5034 2.9387 -3.6527 5.8525

Quadrupole moment

XX YY ZZ XY XZ YZ
-486.4344 -499.6422 -499.3633 15.0919 -19.3514 9.5693

JOB |

Energies

Energy Value Units
SCF Done: -4048.26172002 Eh
Zero-point correction 0.722521 Eh
Thermal correction to Energy 0.767352 Eh
Thermal correction to Enthalpy 0.768296 Eh
Thermal correction to Gibbs Free Energy 0.648859 Eh
Sum of electronic and zero-point Energies -4047.539199 Eh
Sum of electronic and thermal Energies -4047.494368 Eh
Sum of electronic and thermal Enthalpies -4047.493424 Eh
Sum of electronic and thermal Free Energies -4047.612861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5034 2.9387 -3.6527 5.8526

Quadrupole moment

XX YY ZZ XY XZ YZ
-486.4343 -499.6422 -499.3634 15.0919 -19.3514 9.5692

Report data Creative Commons License
This HTML file Creative Commons License