GENERAL INFO

Title: 000140402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72743
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: -612.183731568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 1.7731 -0.0003 1.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1455 -66.8174 -74.3543 0.0003 -10.4897 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -612.183763299 Eh
Zero-point correction 0.188847 Eh
Thermal correction to Energy 0.201526 Eh
Thermal correction to Enthalpy 0.202470 Eh
Thermal correction to Gibbs Free Energy 0.146819 Eh
Sum of electronic and zero-point Energies -611.994916 Eh
Sum of electronic and thermal Energies -611.982237 Eh
Sum of electronic and thermal Enthalpies -611.981293 Eh
Sum of electronic and thermal Free Energies -612.036945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 1.7735 -0.0019 1.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8901 -66.9117 -72.6073 -0.0118 -10.6921 0.0017

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