GENERAL INFO

Title: 000258894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O
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: -778.488345216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8097 -10.1031 -0.0078 13.4046

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4823 -99.0401 -107.5940 12.6015 0.0196 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -778.488353535 Eh
Zero-point correction 0.217264 Eh
Thermal correction to Energy 0.233371 Eh
Thermal correction to Enthalpy 0.234315 Eh
Thermal correction to Gibbs Free Energy 0.173497 Eh
Sum of electronic and zero-point Energies -778.271089 Eh
Sum of electronic and thermal Energies -778.254983 Eh
Sum of electronic and thermal Enthalpies -778.254039 Eh
Sum of electronic and thermal Free Energies -778.314856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6001 10.2820 0.0015 13.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5165 -100.7922 -107.5942 14.7860 -0.0136 0.0013

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