GENERAL INFO

Title: 000093004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -609.802698357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9952 0.0017 -3.6246 7.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1475 -76.5345 -68.0600 0.0008 0.5471 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -609.802707014 Eh
Zero-point correction 0.150553 Eh
Thermal correction to Energy 0.159606 Eh
Thermal correction to Enthalpy 0.160551 Eh
Thermal correction to Gibbs Free Energy 0.115773 Eh
Sum of electronic and zero-point Energies -609.652154 Eh
Sum of electronic and thermal Energies -609.643101 Eh
Sum of electronic and thermal Enthalpies -609.642156 Eh
Sum of electronic and thermal Free Energies -609.686934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0359 -0.0003 -3.5563 7.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6905 -76.5345 -68.0827 0.0008 -0.6522 -0.0013

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