GENERAL INFO

Title: 000100070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -765.467089172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5846 -0.0014 0.0004 0.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5967 -114.7072 -91.6415 -0.0482 -0.0134 -5.8990

JOB |

Energies

Energy Value Units
SCF Done: -765.467089322 Eh
Zero-point correction 0.236090 Eh
Thermal correction to Energy 0.251609 Eh
Thermal correction to Enthalpy 0.252554 Eh
Thermal correction to Gibbs Free Energy 0.190812 Eh
Sum of electronic and zero-point Energies -765.230999 Eh
Sum of electronic and thermal Energies -765.215480 Eh
Sum of electronic and thermal Enthalpies -765.214536 Eh
Sum of electronic and thermal Free Energies -765.276278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.5846 -0.0005 0.5846

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5613 -83.4759 -91.7876 0.0030 6.1762 0.0028

Report data Creative Commons License
This HTML file Creative Commons License