GENERAL INFO

Title: 000028256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -688.298233470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0462 -7.0159 0.3119 7.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2274 -81.8343 -80.8032 -3.5879 0.4863 1.7808

JOB |

Energies

Energy Value Units
SCF Done: -688.298216095 Eh
Zero-point correction 0.202284 Eh
Thermal correction to Energy 0.216183 Eh
Thermal correction to Enthalpy 0.217127 Eh
Thermal correction to Gibbs Free Energy 0.160949 Eh
Sum of electronic and zero-point Energies -688.095932 Eh
Sum of electronic and thermal Energies -688.082033 Eh
Sum of electronic and thermal Enthalpies -688.081089 Eh
Sum of electronic and thermal Free Energies -688.137267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0969 -7.0078 0.0300 7.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4444 -81.8868 -80.7534 3.0015 0.7813 -1.7613

Report data Creative Commons License
This HTML file Creative Commons License