GENERAL INFO

Title: 000146733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 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: -918.106071146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4377 -0.2854 -0.4768 7.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6603 -118.8994 -135.8877 -0.1161 1.7793 7.4385

JOB |

Energies

Energy Value Units
SCF Done: -918.106069665 Eh
Zero-point correction 0.307479 Eh
Thermal correction to Energy 0.325635 Eh
Thermal correction to Enthalpy 0.326579 Eh
Thermal correction to Gibbs Free Energy 0.260299 Eh
Sum of electronic and zero-point Energies -917.798591 Eh
Sum of electronic and thermal Energies -917.780435 Eh
Sum of electronic and thermal Enthalpies -917.779491 Eh
Sum of electronic and thermal Free Energies -917.845771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4175 -0.6923 -0.3592 7.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2493 -117.6603 -137.1067 1.1254 0.9341 5.8718

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