GENERAL INFO

Title: 000024063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -855.785172361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7324 5.2024 -0.0004 5.4832

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6862 -128.0470 -102.2628 10.2424 -0.0060 -0.0086

JOB |

Energies

Energy Value Units
SCF Done: -855.785161273 Eh
Zero-point correction 0.250638 Eh
Thermal correction to Energy 0.265792 Eh
Thermal correction to Enthalpy 0.266736 Eh
Thermal correction to Gibbs Free Energy 0.206962 Eh
Sum of electronic and zero-point Energies -855.534523 Eh
Sum of electronic and thermal Energies -855.519369 Eh
Sum of electronic and thermal Enthalpies -855.518425 Eh
Sum of electronic and thermal Free Energies -855.578199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8295 5.1692 0.0006 5.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8093 -127.9294 -102.2632 10.3776 -0.0035 -0.0135

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