GENERAL INFO

Title: 000020387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14893
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: -763.220729703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5044 1.6289 2.8517 4.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3868 -96.7631 -83.3001 7.7834 8.3315 5.6289

JOB |

Energies

Energy Value Units
SCF Done: -763.220729199 Eh
Zero-point correction 0.192655 Eh
Thermal correction to Energy 0.206325 Eh
Thermal correction to Enthalpy 0.207269 Eh
Thermal correction to Gibbs Free Energy 0.153088 Eh
Sum of electronic and zero-point Energies -763.028074 Eh
Sum of electronic and thermal Energies -763.014404 Eh
Sum of electronic and thermal Enthalpies -763.013460 Eh
Sum of electronic and thermal Free Energies -763.067641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5472 2.8704 1.4988 4.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0926 -83.5021 -97.2889 -8.3165 -7.1241 5.2052

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