GENERAL INFO

Title: 000040320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -778.578737512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4120 1.4498 -0.8723 4.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4187 -106.1687 -102.1190 0.6378 -26.3473 -0.1436

JOB |

Energies

Energy Value Units
SCF Done: -778.578751447 Eh
Zero-point correction 0.221314 Eh
Thermal correction to Energy 0.235784 Eh
Thermal correction to Enthalpy 0.236728 Eh
Thermal correction to Gibbs Free Energy 0.179417 Eh
Sum of electronic and zero-point Energies -778.357437 Eh
Sum of electronic and thermal Energies -778.342967 Eh
Sum of electronic and thermal Enthalpies -778.342023 Eh
Sum of electronic and thermal Free Energies -778.399335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4366 -0.0130 1.6256 4.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3295 -105.3806 -106.2468 21.1010 9.5180 0.6309

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