GENERAL INFO

Title: 000262099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H10O6
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: -1179.96721025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2661 -0.8439 0.0025 4.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7750 -151.8769 -144.5089 -24.1538 -0.4934 -0.0404

JOB |

Energies

Energy Value Units
SCF Done: -1179.96721084 Eh
Zero-point correction 0.242272 Eh
Thermal correction to Energy 0.261450 Eh
Thermal correction to Enthalpy 0.262394 Eh
Thermal correction to Gibbs Free Energy 0.194347 Eh
Sum of electronic and zero-point Energies -1179.724939 Eh
Sum of electronic and thermal Energies -1179.705761 Eh
Sum of electronic and thermal Enthalpies -1179.704817 Eh
Sum of electronic and thermal Free Energies -1179.772864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2647 0.8509 0.0030 4.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1515 -151.9399 -144.5098 -23.9682 0.0001 -0.0117

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