GENERAL INFO

Title: 000288638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183983
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: -685.902552335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0028 3.7068 0.0004 4.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8016 -72.2101 -82.7888 -4.2432 -0.0061 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -685.902555748 Eh
Zero-point correction 0.159428 Eh
Thermal correction to Energy 0.171320 Eh
Thermal correction to Enthalpy 0.172265 Eh
Thermal correction to Gibbs Free Energy 0.121036 Eh
Sum of electronic and zero-point Energies -685.743128 Eh
Sum of electronic and thermal Energies -685.731235 Eh
Sum of electronic and thermal Enthalpies -685.730291 Eh
Sum of electronic and thermal Free Energies -685.781519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0755 -3.6468 -0.0001 4.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9174 -72.4722 -82.7889 4.3197 0.0044 0.0012

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