GENERAL INFO

Title: 000012785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2
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: -499.961345719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0481 0.4604 -0.0065 0.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5189 -69.4792 -68.9934 8.0775 -0.1274 0.1170

JOB |

Energies

Energy Value Units
SCF Done: -499.961362728 Eh
Zero-point correction 0.186868 Eh
Thermal correction to Energy 0.199152 Eh
Thermal correction to Enthalpy 0.200096 Eh
Thermal correction to Gibbs Free Energy 0.149697 Eh
Sum of electronic and zero-point Energies -499.774495 Eh
Sum of electronic and thermal Energies -499.762211 Eh
Sum of electronic and thermal Enthalpies -499.761266 Eh
Sum of electronic and thermal Free Energies -499.811666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0226 0.4623 -0.0032 0.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6801 -70.3524 -68.9908 6.9713 -0.1550 0.0818

Report data Creative Commons License
This HTML file Creative Commons License