GENERAL INFO

Title: 000000570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8919
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: -763.194338123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1666 -1.1498 -0.7841 7.3005

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2544 -96.6460 -90.6193 -9.8625 -5.6960 2.1479

JOB |

Energies

Energy Value Units
SCF Done: -763.194331868 Eh
Zero-point correction 0.190912 Eh
Thermal correction to Energy 0.205756 Eh
Thermal correction to Enthalpy 0.206701 Eh
Thermal correction to Gibbs Free Energy 0.146747 Eh
Sum of electronic and zero-point Energies -763.003420 Eh
Sum of electronic and thermal Energies -762.988575 Eh
Sum of electronic and thermal Enthalpies -762.987631 Eh
Sum of electronic and thermal Free Energies -763.047584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1314 -1.5524 -0.1657 7.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1522 -92.9749 -94.6371 -10.6582 1.8189 3.2842

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