GENERAL INFO

Title: 000278279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177086
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: -685.890908996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7254 -0.7152 2.7214 5.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3009 -76.8441 -80.8738 3.5027 -12.2192 0.2193

JOB |

Energies

Energy Value Units
SCF Done: -685.890909969 Eh
Zero-point correction 0.160707 Eh
Thermal correction to Energy 0.170943 Eh
Thermal correction to Enthalpy 0.171887 Eh
Thermal correction to Gibbs Free Energy 0.124449 Eh
Sum of electronic and zero-point Energies -685.730203 Eh
Sum of electronic and thermal Energies -685.719967 Eh
Sum of electronic and thermal Enthalpies -685.719023 Eh
Sum of electronic and thermal Free Energies -685.766461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7395 0.7936 2.6748 5.4997

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6571 -76.8954 -80.5813 3.8395 12.0319 -0.3190

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