GENERAL INFO

Title: 000290997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2
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: -841.928714350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7726 -0.5489 0.2263 0.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9625 -118.5213 -111.2769 2.9799 0.6502 2.0064

JOB |

Energies

Energy Value Units
SCF Done: -841.928607264 Eh
Zero-point correction 0.293923 Eh
Thermal correction to Energy 0.310337 Eh
Thermal correction to Enthalpy 0.311281 Eh
Thermal correction to Gibbs Free Energy 0.246953 Eh
Sum of electronic and zero-point Energies -841.634685 Eh
Sum of electronic and thermal Energies -841.618270 Eh
Sum of electronic and thermal Enthalpies -841.617326 Eh
Sum of electronic and thermal Free Energies -841.681654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8268 0.2961 0.4229 0.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1899 -117.6423 -112.9129 0.6031 0.0046 -3.5305

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