GENERAL INFO

Title: 000149258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -594.437958753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6945 3.1393 -0.0008 3.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0083 -49.0857 -90.4862 -3.5596 0.0008 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -594.437954518 Eh
Zero-point correction 0.220988 Eh
Thermal correction to Energy 0.232100 Eh
Thermal correction to Enthalpy 0.233045 Eh
Thermal correction to Gibbs Free Energy 0.184365 Eh
Sum of electronic and zero-point Energies -594.216967 Eh
Sum of electronic and thermal Energies -594.205854 Eh
Sum of electronic and thermal Enthalpies -594.204910 Eh
Sum of electronic and thermal Free Energies -594.253590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6461 2.8405 0.0002 2.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7851 -49.6936 -90.4868 3.1565 0.0007 0.0013

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