GENERAL INFO

Title: 000000003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5391
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: -571.716050123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9161 0.2983 0.2120 1.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8785 -61.6979 -69.7088 -11.4553 1.9688 1.8958

JOB |

Energies

Energy Value Units
SCF Done: -571.716067196 Eh
Zero-point correction 0.141134 Eh
Thermal correction to Energy 0.151660 Eh
Thermal correction to Enthalpy 0.152604 Eh
Thermal correction to Gibbs Free Energy 0.104873 Eh
Sum of electronic and zero-point Energies -571.574933 Eh
Sum of electronic and thermal Energies -571.564407 Eh
Sum of electronic and thermal Enthalpies -571.563463 Eh
Sum of electronic and thermal Free Energies -571.611195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9214 0.2319 -0.2450 1.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1435 -62.5066 -69.5593 11.3198 1.1862 -2.4104

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