GENERAL INFO

Title: 000157930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94789
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: -612.191769674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0563 -0.8153 0.6353 1.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9546 -65.5742 -74.3984 4.6460 10.2009 -3.3380

JOB |

Energies

Energy Value Units
SCF Done: -612.191734815 Eh
Zero-point correction 0.188835 Eh
Thermal correction to Energy 0.202918 Eh
Thermal correction to Enthalpy 0.203862 Eh
Thermal correction to Gibbs Free Energy 0.144888 Eh
Sum of electronic and zero-point Energies -612.002900 Eh
Sum of electronic and thermal Energies -611.988817 Eh
Sum of electronic and thermal Enthalpies -611.987873 Eh
Sum of electronic and thermal Free Energies -612.046847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1221 -0.7500 -0.7029 1.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4754 -67.1527 -73.3770 -5.8972 9.5200 4.6251

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