GENERAL INFO

Title: 000297700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O4
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: -685.893757298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7037 0.2581 0.0004 3.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3541 -73.5653 -82.7116 -11.8229 -0.0017 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -685.893756368 Eh
Zero-point correction 0.158706 Eh
Thermal correction to Energy 0.171119 Eh
Thermal correction to Enthalpy 0.172063 Eh
Thermal correction to Gibbs Free Energy 0.119629 Eh
Sum of electronic and zero-point Energies -685.735050 Eh
Sum of electronic and thermal Energies -685.722638 Eh
Sum of electronic and thermal Enthalpies -685.721694 Eh
Sum of electronic and thermal Free Energies -685.774128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6954 -0.3567 0.0004 3.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7828 -74.1988 -82.7118 -11.5940 0.0019 0.0012

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