GENERAL INFO

Title: 000134124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67936
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: -726.359287632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0932 -5.3757 -1.5204 5.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8775 -96.8931 -87.9153 0.2976 3.4474 -0.6006

JOB |

Energies

Energy Value Units
SCF Done: -726.359288029 Eh
Zero-point correction 0.208322 Eh
Thermal correction to Energy 0.222378 Eh
Thermal correction to Enthalpy 0.223322 Eh
Thermal correction to Gibbs Free Energy 0.168280 Eh
Sum of electronic and zero-point Energies -726.150966 Eh
Sum of electronic and thermal Energies -726.136910 Eh
Sum of electronic and thermal Enthalpies -726.135966 Eh
Sum of electronic and thermal Free Energies -726.191008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0881 -5.3660 1.5611 5.9658

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8233 -97.3330 -87.8371 0.0286 3.7331 0.8314

Report data Creative Commons License
This HTML file Creative Commons License