GENERAL INFO

Title: 000037112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.147356441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
10.4918 -53.9464 -88.9734 -2.7381 4.4994 0.8552

JOB |

Energies

Energy Value Units
SCF Done: -651.147362470 Eh
Zero-point correction 0.273909 Eh
Thermal correction to Energy 0.286334 Eh
Thermal correction to Enthalpy 0.287278 Eh
Thermal correction to Gibbs Free Energy 0.235173 Eh
Sum of electronic and zero-point Energies -650.873453 Eh
Sum of electronic and thermal Energies -650.861029 Eh
Sum of electronic and thermal Enthalpies -650.860085 Eh
Sum of electronic and thermal Free Energies -650.912189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
10.5725 -53.9725 -89.0277 -2.2166 4.0078 0.6378

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