GENERAL INFO

Title: 000146317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 4
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: -726.338361723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8427 4.3377 -1.0150 5.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1194 -88.5884 -90.5759 -3.5777 2.1427 -0.9174

JOB |

Energies

Energy Value Units
SCF Done: -726.338360559 Eh
Zero-point correction 0.207679 Eh
Thermal correction to Energy 0.223037 Eh
Thermal correction to Enthalpy 0.223981 Eh
Thermal correction to Gibbs Free Energy 0.163732 Eh
Sum of electronic and zero-point Energies -726.130681 Eh
Sum of electronic and thermal Energies -726.115324 Eh
Sum of electronic and thermal Enthalpies -726.114379 Eh
Sum of electronic and thermal Free Energies -726.174628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7797 -4.5080 0.0152 5.8829

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1029 -87.6314 -90.9159 -4.6166 0.0392 0.0155

Report data Creative Commons License
This HTML file Creative Commons License