GENERAL INFO

Title: 000266062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O5
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: -840.740387441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2020 2.2077 3.6632 5.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8789 -102.7095 -98.4121 0.6612 -1.8152 1.1425

JOB |

Energies

Energy Value Units
SCF Done: -840.740401218 Eh
Zero-point correction 0.239530 Eh
Thermal correction to Energy 0.257051 Eh
Thermal correction to Enthalpy 0.257996 Eh
Thermal correction to Gibbs Free Energy 0.191635 Eh
Sum of electronic and zero-point Energies -840.500871 Eh
Sum of electronic and thermal Energies -840.483350 Eh
Sum of electronic and thermal Enthalpies -840.482406 Eh
Sum of electronic and thermal Free Energies -840.548766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5438 4.7315 1.0034 5.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2882 -98.2230 -101.3661 -6.4358 2.1514 1.5921

Report data Creative Commons License
This HTML file Creative Commons License