GENERAL INFO

Title: 000013444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10019
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: -650.469865783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5648 -2.4715 3.3237 4.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9098 -86.9157 -104.8992 -4.8702 8.6807 6.6086

JOB |

Energies

Energy Value Units
SCF Done: -650.469904381 Eh
Zero-point correction 0.242168 Eh
Thermal correction to Energy 0.256473 Eh
Thermal correction to Enthalpy 0.257417 Eh
Thermal correction to Gibbs Free Energy 0.201154 Eh
Sum of electronic and zero-point Energies -650.227736 Eh
Sum of electronic and thermal Energies -650.213432 Eh
Sum of electronic and thermal Enthalpies -650.212488 Eh
Sum of electronic and thermal Free Energies -650.268750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3653 2.0604 -3.6186 4.1800

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8972 -85.7379 -107.6126 3.3443 -7.5463 4.7571

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