GENERAL INFO

Title: 000022797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -725.378040362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0840 -4.3631 1.1137 6.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9179 -104.0047 -107.8750 18.1646 -4.5147 -4.7075

JOB |

Energies

Energy Value Units
SCF Done: -725.378048510 Eh
Zero-point correction 0.232433 Eh
Thermal correction to Energy 0.246382 Eh
Thermal correction to Enthalpy 0.247326 Eh
Thermal correction to Gibbs Free Energy 0.189966 Eh
Sum of electronic and zero-point Energies -725.145616 Eh
Sum of electronic and thermal Energies -725.131667 Eh
Sum of electronic and thermal Enthalpies -725.130723 Eh
Sum of electronic and thermal Free Energies -725.188083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8533 4.6912 0.3197 6.0793

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3831 -103.6452 -110.2674 -18.4439 -0.7339 -3.5611

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