GENERAL INFO

Title: 000086859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57302
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: -571.708231401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1615 -3.5245 0.3926 3.5500

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0293 -66.5194 -61.0296 -2.9977 2.1703 -0.0778

JOB |

Energies

Energy Value Units
SCF Done: -571.708242370 Eh
Zero-point correction 0.140716 Eh
Thermal correction to Energy 0.151783 Eh
Thermal correction to Enthalpy 0.152727 Eh
Thermal correction to Gibbs Free Energy 0.102381 Eh
Sum of electronic and zero-point Energies -571.567527 Eh
Sum of electronic and thermal Energies -571.556459 Eh
Sum of electronic and thermal Enthalpies -571.555515 Eh
Sum of electronic and thermal Free Energies -571.605861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0553 -3.4603 -0.7915 3.5501

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8694 -66.8068 -61.0633 2.0458 2.4249 -0.6074

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