GENERAL INFO

Title: 000076050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47556
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: -688.236078374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.2322 0.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0305 -93.5327 -78.4260 3.5310 0.0009 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -688.236078963 Eh
Zero-point correction 0.198674 Eh
Thermal correction to Energy 0.214479 Eh
Thermal correction to Enthalpy 0.215424 Eh
Thermal correction to Gibbs Free Energy 0.151145 Eh
Sum of electronic and zero-point Energies -688.037405 Eh
Sum of electronic and thermal Energies -688.021600 Eh
Sum of electronic and thermal Enthalpies -688.020655 Eh
Sum of electronic and thermal Free Energies -688.084934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2322 0.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0444 -93.5188 -78.3833 -3.6119 0.0000 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License