GENERAL INFO

Title: 000169795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102684
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: -763.160726446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1718 -5.8916 -0.1091 6.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3021 -99.3338 -91.7775 10.0300 3.7294 -0.6420

JOB |

Energies

Energy Value Units
SCF Done: -763.160734902 Eh
Zero-point correction 0.192805 Eh
Thermal correction to Energy 0.206366 Eh
Thermal correction to Enthalpy 0.207311 Eh
Thermal correction to Gibbs Free Energy 0.151014 Eh
Sum of electronic and zero-point Energies -762.967929 Eh
Sum of electronic and thermal Energies -762.954368 Eh
Sum of electronic and thermal Enthalpies -762.953424 Eh
Sum of electronic and thermal Free Energies -763.009721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1035 5.8914 0.5544 6.2802

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7176 -99.3928 -91.5580 10.9997 -2.6014 -0.0503

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