GENERAL INFO

Title: 000030122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -612.178686401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6784 0.3965 -0.0320 1.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2051 -79.7213 -69.8695 6.1855 -0.0220 -0.0633

JOB |

Energies

Energy Value Units
SCF Done: -612.178684441 Eh
Zero-point correction 0.188767 Eh
Thermal correction to Energy 0.202020 Eh
Thermal correction to Enthalpy 0.202964 Eh
Thermal correction to Gibbs Free Energy 0.147308 Eh
Sum of electronic and zero-point Energies -611.989917 Eh
Sum of electronic and thermal Energies -611.976665 Eh
Sum of electronic and thermal Enthalpies -611.975721 Eh
Sum of electronic and thermal Free Energies -612.031377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6723 0.4221 0.0305 1.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3678 -79.9261 -69.8698 -5.8086 -0.0306 0.0798

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