GENERAL INFO

Title: 000126400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 N 2 O 3
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: -1063.77604348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4652 6.1197 -0.0009 8.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0511 -129.9109 -140.5799 -4.5949 0.0064 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1063.77603624 Eh
Zero-point correction 0.243371 Eh
Thermal correction to Energy 0.259060 Eh
Thermal correction to Enthalpy 0.260004 Eh
Thermal correction to Gibbs Free Energy 0.200693 Eh
Sum of electronic and zero-point Energies -1063.532665 Eh
Sum of electronic and thermal Energies -1063.516976 Eh
Sum of electronic and thermal Enthalpies -1063.516032 Eh
Sum of electronic and thermal Free Energies -1063.575343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4864 6.0972 0.0009 8.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4218 -129.4018 -140.5797 3.9703 0.0057 0.0010

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