GENERAL INFO

Title: 000290078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O2
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: -461.889616549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1051 0.4748 0.9081 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6166 -58.4783 -63.5077 4.8607 4.2300 -1.8393

JOB |

Energies

Energy Value Units
SCF Done: -461.889638799 Eh
Zero-point correction 0.185374 Eh
Thermal correction to Energy 0.195140 Eh
Thermal correction to Enthalpy 0.196084 Eh
Thermal correction to Gibbs Free Energy 0.149447 Eh
Sum of electronic and zero-point Energies -461.704265 Eh
Sum of electronic and thermal Energies -461.694499 Eh
Sum of electronic and thermal Enthalpies -461.693554 Eh
Sum of electronic and thermal Free Energies -461.740192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0740 -0.8295 -0.6557 1.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1325 -60.8602 -61.4759 -5.8984 -1.8424 -3.2078

Report data Creative Commons License
This HTML file Creative Commons License