GENERAL INFO

Title: 000081215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -763.171326380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.2660 0.0000 2.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5010 -101.0757 -85.6925 -0.0003 -0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -763.171326380 Eh
Zero-point correction 0.188464 Eh
Thermal correction to Energy 0.202115 Eh
Thermal correction to Enthalpy 0.203059 Eh
Thermal correction to Gibbs Free Energy 0.146553 Eh
Sum of electronic and zero-point Energies -762.982863 Eh
Sum of electronic and thermal Energies -762.969212 Eh
Sum of electronic and thermal Enthalpies -762.968267 Eh
Sum of electronic and thermal Free Energies -763.024773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.2660 0.0000 2.2660

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5010 -100.6602 -85.6925 -0.0001 0.0002 -0.0003

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