GENERAL INFO

Title: 000214975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N3O
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: -893.899555189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8019 -1.1515 -2.9094 4.2002

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1404 -118.7813 -113.1610 11.9256 8.5218 -0.8522

JOB |

Energies

Energy Value Units
SCF Done: -893.899551028 Eh
Zero-point correction 0.261189 Eh
Thermal correction to Energy 0.276949 Eh
Thermal correction to Enthalpy 0.277894 Eh
Thermal correction to Gibbs Free Energy 0.216054 Eh
Sum of electronic and zero-point Energies -893.638362 Eh
Sum of electronic and thermal Energies -893.622602 Eh
Sum of electronic and thermal Enthalpies -893.621657 Eh
Sum of electronic and thermal Free Energies -893.683497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5633 3.2112 2.2103 4.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6843 -115.9986 -122.4977 3.4842 11.6134 -3.9681

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