GENERAL INFO

Title: 000030990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20472
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -651.704272853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8900 1.6800 0.5086 2.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0553 -101.9961 -86.9761 0.7556 -0.5829 -7.4796

JOB |

Energies

Energy Value Units
SCF Done: -651.704253742 Eh
Zero-point correction 0.266775 Eh
Thermal correction to Energy 0.281792 Eh
Thermal correction to Enthalpy 0.282736 Eh
Thermal correction to Gibbs Free Energy 0.223274 Eh
Sum of electronic and zero-point Energies -651.437478 Eh
Sum of electronic and thermal Energies -651.422462 Eh
Sum of electronic and thermal Enthalpies -651.421518 Eh
Sum of electronic and thermal Free Energies -651.480980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9024 -1.5516 0.7941 2.5802

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1215 -98.6981 -90.1313 0.7283 0.5703 9.6252

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