GENERAL INFO

Title: 000073055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -571.663508886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0969 0.6217 0.0604 2.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4198 -68.8811 -60.9368 0.1228 5.4239 5.7783

JOB |

Energies

Energy Value Units
SCF Done: -571.663501832 Eh
Zero-point correction 0.141449 Eh
Thermal correction to Energy 0.151581 Eh
Thermal correction to Enthalpy 0.152525 Eh
Thermal correction to Gibbs Free Energy 0.105799 Eh
Sum of electronic and zero-point Energies -571.522053 Eh
Sum of electronic and thermal Energies -571.511921 Eh
Sum of electronic and thermal Enthalpies -571.510977 Eh
Sum of electronic and thermal Free Energies -571.557702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0566 -0.7447 0.0460 2.1878

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8448 -68.4139 -61.7660 1.0247 -5.8033 -5.8981

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