GENERAL INFO

Title: 000057323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2
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: -764.678610954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9602 -1.4847 0.9799 4.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9610 -105.1364 -110.7685 2.0160 3.9747 -4.2756

JOB |

Energies

Energy Value Units
SCF Done: -764.678626158 Eh
Zero-point correction 0.264311 Eh
Thermal correction to Energy 0.278401 Eh
Thermal correction to Enthalpy 0.279345 Eh
Thermal correction to Gibbs Free Energy 0.223460 Eh
Sum of electronic and zero-point Energies -764.414315 Eh
Sum of electronic and thermal Energies -764.400225 Eh
Sum of electronic and thermal Enthalpies -764.399281 Eh
Sum of electronic and thermal Free Energies -764.455166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9893 -1.6659 0.3914 4.3409

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9366 -103.1461 -112.9103 0.8778 3.5121 -1.9457

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