GENERAL INFO

Title: 000290355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O4
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: -763.226977135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4004 -0.4500 1.6451 1.7519

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3524 -85.7146 -95.9456 -0.2387 -3.1982 2.6898

JOB |

Energies

Energy Value Units
SCF Done: -763.227003076 Eh
Zero-point correction 0.193315 Eh
Thermal correction to Energy 0.207086 Eh
Thermal correction to Enthalpy 0.208030 Eh
Thermal correction to Gibbs Free Energy 0.150028 Eh
Sum of electronic and zero-point Energies -763.033689 Eh
Sum of electronic and thermal Energies -763.019917 Eh
Sum of electronic and thermal Enthalpies -763.018973 Eh
Sum of electronic and thermal Free Energies -763.076975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5008 0.3567 1.6410 1.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8307 -85.2001 -95.7906 2.2421 3.6877 -1.8191

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