GENERAL INFO

Title: 000271956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O3
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: -1066.23595500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0165 3.4674 5.3369 7.5258

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7976 -132.4670 -144.6914 7.2929 3.6291 -1.9276

JOB |

Energies

Energy Value Units
SCF Done: -1066.23599315 Eh
Zero-point correction 0.284837 Eh
Thermal correction to Energy 0.304653 Eh
Thermal correction to Enthalpy 0.305597 Eh
Thermal correction to Gibbs Free Energy 0.233906 Eh
Sum of electronic and zero-point Energies -1065.951156 Eh
Sum of electronic and thermal Energies -1065.931341 Eh
Sum of electronic and thermal Enthalpies -1065.930396 Eh
Sum of electronic and thermal Free Energies -1066.002088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9370 5.3530 -3.5334 7.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4626 -135.5482 -141.8541 -6.9986 0.5091 5.6848

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