GENERAL INFO

Title: 000134397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3
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: -780.722083412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5184 -1.5478 -0.0937 3.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8695 -97.4274 -115.5192 -5.2897 0.0026 -0.6122

JOB |

Energies

Energy Value Units
SCF Done: -780.722073630 Eh
Zero-point correction 0.252527 Eh
Thermal correction to Energy 0.266524 Eh
Thermal correction to Enthalpy 0.267468 Eh
Thermal correction to Gibbs Free Energy 0.210865 Eh
Sum of electronic and zero-point Energies -780.469546 Eh
Sum of electronic and thermal Energies -780.455549 Eh
Sum of electronic and thermal Enthalpies -780.454605 Eh
Sum of electronic and thermal Free Energies -780.511208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5364 1.5063 -0.0930 3.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9001 -97.6438 -115.5190 -5.0455 -0.0130 0.6116

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