GENERAL INFO

Title: 000221182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129851
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: -685.902468139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3992 -0.7646 -2.1361 3.3021

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1039 -71.1756 -87.3355 -4.3514 -2.6226 -0.3012

JOB |

Energies

Energy Value Units
SCF Done: -685.902478083 Eh
Zero-point correction 0.157326 Eh
Thermal correction to Energy 0.170136 Eh
Thermal correction to Enthalpy 0.171080 Eh
Thermal correction to Gibbs Free Energy 0.116794 Eh
Sum of electronic and zero-point Energies -685.745152 Eh
Sum of electronic and thermal Energies -685.732342 Eh
Sum of electronic and thermal Enthalpies -685.731398 Eh
Sum of electronic and thermal Free Energies -685.785684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3504 1.1420 -2.0183 3.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2645 -71.9538 -87.0416 -4.1453 1.9740 2.2312

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