GENERAL INFO

Title: 000048891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 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: -747.490145567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1889 1.2436 -0.0004 1.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5204 -94.9841 -117.3990 0.0817 -0.0005 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -747.490124640 Eh
Zero-point correction 0.252391 Eh
Thermal correction to Energy 0.266293 Eh
Thermal correction to Enthalpy 0.267237 Eh
Thermal correction to Gibbs Free Energy 0.212058 Eh
Sum of electronic and zero-point Energies -747.237734 Eh
Sum of electronic and thermal Energies -747.223832 Eh
Sum of electronic and thermal Enthalpies -747.222888 Eh
Sum of electronic and thermal Free Energies -747.278067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1768 -1.2454 0.0004 1.2579

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5343 -94.8800 -117.3986 -0.0919 0.0005 -0.0013

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