GENERAL INFO

Title: 000257981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2
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: -651.709837941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1950 0.0000 0.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7462 -84.8825 -102.8949 0.0000 -2.5700 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -651.709833215 Eh
Zero-point correction 0.265592 Eh
Thermal correction to Energy 0.281128 Eh
Thermal correction to Enthalpy 0.282072 Eh
Thermal correction to Gibbs Free Energy 0.222664 Eh
Sum of electronic and zero-point Energies -651.444241 Eh
Sum of electronic and thermal Energies -651.428705 Eh
Sum of electronic and thermal Enthalpies -651.427761 Eh
Sum of electronic and thermal Free Energies -651.487170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1949 0.0000 0.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6552 -84.8675 -102.9861 0.0000 1.2822 0.0000

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