GENERAL INFO

Title: 000167837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103266
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: -780.725920468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5718 4.8957 -1.3871 6.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7490 -99.9247 -104.0463 -0.0527 0.9746 -1.8911

JOB |

Energies

Energy Value Units
SCF Done: -780.725887713 Eh
Zero-point correction 0.252391 Eh
Thermal correction to Energy 0.266589 Eh
Thermal correction to Enthalpy 0.267533 Eh
Thermal correction to Gibbs Free Energy 0.209371 Eh
Sum of electronic and zero-point Energies -780.473497 Eh
Sum of electronic and thermal Energies -780.459299 Eh
Sum of electronic and thermal Enthalpies -780.458355 Eh
Sum of electronic and thermal Free Energies -780.516517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3520 4.2992 1.1095 6.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4905 -100.1779 -104.4224 1.8697 0.7302 1.0704

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