GENERAL INFO

Title: 000086704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -460.682058805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4616 -2.4735 -1.4897 6.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2288 -56.6818 -60.2738 7.7932 3.8787 0.9826

JOB |

Energies

Energy Value Units
SCF Done: -460.682060155 Eh
Zero-point correction 0.160255 Eh
Thermal correction to Energy 0.170319 Eh
Thermal correction to Enthalpy 0.171263 Eh
Thermal correction to Gibbs Free Energy 0.123801 Eh
Sum of electronic and zero-point Energies -460.521805 Eh
Sum of electronic and thermal Energies -460.511742 Eh
Sum of electronic and thermal Enthalpies -460.510797 Eh
Sum of electronic and thermal Free Energies -460.558260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4429 2.8678 0.5626 6.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4865 -56.6073 -60.4526 -9.1094 -0.8061 -0.6837

Report data Creative Commons License
This HTML file Creative Commons License