GENERAL INFO

Title: 000107363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 O 1
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: -386.755317886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7390 -0.5336 -0.4290 3.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5912 -52.1915 -52.8961 2.1115 1.4166 0.2636

JOB |

Energies

Energy Value Units
SCF Done: -386.755236680 Eh
Zero-point correction 0.183671 Eh
Thermal correction to Energy 0.191157 Eh
Thermal correction to Enthalpy 0.192101 Eh
Thermal correction to Gibbs Free Energy 0.151898 Eh
Sum of electronic and zero-point Energies -386.571565 Eh
Sum of electronic and thermal Energies -386.564080 Eh
Sum of electronic and thermal Enthalpies -386.563135 Eh
Sum of electronic and thermal Free Energies -386.603339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7295 0.6751 -0.2862 3.8009

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7363 -52.3896 -52.8167 2.7082 -0.9426 -0.2938

Report data Creative Commons License
This HTML file Creative Commons License