GENERAL INFO

Title: 000045588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -613.643628566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2047 -1.4984 0.7165 1.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2135 -78.2838 -91.4934 -7.5332 -0.9451 -2.4351

JOB |

Energies

Energy Value Units
SCF Done: -613.643623932 Eh
Zero-point correction 0.262256 Eh
Thermal correction to Energy 0.274911 Eh
Thermal correction to Enthalpy 0.275855 Eh
Thermal correction to Gibbs Free Energy 0.222438 Eh
Sum of electronic and zero-point Energies -613.381368 Eh
Sum of electronic and thermal Energies -613.368713 Eh
Sum of electronic and thermal Enthalpies -613.367769 Eh
Sum of electronic and thermal Free Energies -613.421185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1194 1.6399 -0.3113 1.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3000 -78.9394 -91.9526 7.4634 2.5967 0.7460

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