GENERAL INFO

Title: 000003815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 3 O 1
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: -1008.17365371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6512 -4.1425 -0.0007 6.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8260 -108.0619 -145.8784 13.1656 -0.0003 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1008.17364839 Eh
Zero-point correction 0.282133 Eh
Thermal correction to Energy 0.299185 Eh
Thermal correction to Enthalpy 0.300130 Eh
Thermal correction to Gibbs Free Energy 0.238280 Eh
Sum of electronic and zero-point Energies -1007.891516 Eh
Sum of electronic and thermal Energies -1007.874463 Eh
Sum of electronic and thermal Enthalpies -1007.873519 Eh
Sum of electronic and thermal Free Energies -1007.935368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6143 -4.1837 -0.0007 6.2285

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5705 -108.2682 -145.8784 13.3762 -0.0017 0.0037

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