GENERAL INFO

Title: 000088386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56517
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: -612.184960692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3074 -1.6469 0.4113 1.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9091 -66.3799 -72.3727 5.1803 11.1623 -2.4797

JOB |

Energies

Energy Value Units
SCF Done: -612.184954698 Eh
Zero-point correction 0.188791 Eh
Thermal correction to Energy 0.202086 Eh
Thermal correction to Enthalpy 0.203030 Eh
Thermal correction to Gibbs Free Energy 0.145846 Eh
Sum of electronic and zero-point Energies -611.996163 Eh
Sum of electronic and thermal Energies -611.982868 Eh
Sum of electronic and thermal Enthalpies -611.981924 Eh
Sum of electronic and thermal Free Energies -612.039109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3089 1.6210 0.5027 1.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4483 -66.8582 -72.4581 5.8471 -10.8865 2.9114

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