GENERAL INFO

Title: 000200369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -650.503931357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2876 -0.0353 2.8254 2.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5328 -90.3796 -90.8714 3.9800 1.3436 5.8291

JOB |

Energies

Energy Value Units
SCF Done: -650.503894783 Eh
Zero-point correction 0.244201 Eh
Thermal correction to Energy 0.258073 Eh
Thermal correction to Enthalpy 0.259017 Eh
Thermal correction to Gibbs Free Energy 0.201320 Eh
Sum of electronic and zero-point Energies -650.259693 Eh
Sum of electronic and thermal Energies -650.245822 Eh
Sum of electronic and thermal Enthalpies -650.244878 Eh
Sum of electronic and thermal Free Energies -650.302575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6647 -1.4166 -2.3700 2.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7124 -86.4182 -95.3693 -4.0649 1.5744 2.1197

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