GENERAL INFO

Title: 000011328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -463.852556676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3996 0.4550 0.0150 0.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2954 -63.1233 -76.6623 0.7768 -0.0401 0.3360

JOB |

Energies

Energy Value Units
SCF Done: -463.852576233 Eh
Zero-point correction 0.199583 Eh
Thermal correction to Energy 0.209932 Eh
Thermal correction to Enthalpy 0.210876 Eh
Thermal correction to Gibbs Free Energy 0.164070 Eh
Sum of electronic and zero-point Energies -463.652993 Eh
Sum of electronic and thermal Energies -463.642644 Eh
Sum of electronic and thermal Enthalpies -463.641700 Eh
Sum of electronic and thermal Free Energies -463.688507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3747 -0.4759 0.0019 0.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2380 -63.2268 -76.6703 0.6995 0.0023 0.0021

Report data Creative Commons License
This HTML file Creative Commons License