GENERAL INFO

Title: 000286350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13N3O
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: -970.018318517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8396 -1.2025 -1.4401 2.6275

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2073 -134.6794 -132.9655 3.6216 1.9064 -3.5179

JOB |

Energies

Energy Value Units
SCF Done: -970.018291078 Eh
Zero-point correction 0.271978 Eh
Thermal correction to Energy 0.288987 Eh
Thermal correction to Enthalpy 0.289931 Eh
Thermal correction to Gibbs Free Energy 0.225942 Eh
Sum of electronic and zero-point Energies -969.746314 Eh
Sum of electronic and thermal Energies -969.729304 Eh
Sum of electronic and thermal Enthalpies -969.728360 Eh
Sum of electronic and thermal Free Energies -969.792349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8360 1.0002 1.5918 2.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2675 -133.8033 -133.9934 -3.8720 -2.0399 -3.7234

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