GENERAL INFO

Title: 000221628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O3
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: -613.140607866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1082 1.2510 2.0649 2.4167

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2293 -84.1663 -70.2004 -9.1528 -3.1862 -1.6905

JOB |

Energies

Energy Value Units
SCF Done: -613.140565767 Eh
Zero-point correction 0.199330 Eh
Thermal correction to Energy 0.211959 Eh
Thermal correction to Enthalpy 0.212903 Eh
Thermal correction to Gibbs Free Energy 0.158433 Eh
Sum of electronic and zero-point Energies -612.941236 Eh
Sum of electronic and thermal Energies -612.928607 Eh
Sum of electronic and thermal Enthalpies -612.927663 Eh
Sum of electronic and thermal Free Energies -612.982132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1654 2.3294 -0.6227 2.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2023 -71.7003 -81.9323 -5.7736 7.4572 6.0265

Report data Creative Commons License
This HTML file Creative Commons License