GENERAL INFO

Title: 000025399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 1
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: -786.742213178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0302 2.5482 0.0001 2.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3017 -102.0264 -123.4984 -0.3990 -0.0942 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -786.742203690 Eh
Zero-point correction 0.280077 Eh
Thermal correction to Energy 0.295612 Eh
Thermal correction to Enthalpy 0.296557 Eh
Thermal correction to Gibbs Free Energy 0.237905 Eh
Sum of electronic and zero-point Energies -786.462127 Eh
Sum of electronic and thermal Energies -786.446591 Eh
Sum of electronic and thermal Enthalpies -786.445647 Eh
Sum of electronic and thermal Free Energies -786.504299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0713 2.5474 0.0023 2.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3177 -102.3747 -123.4987 -0.5393 0.0014 0.0045

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