GENERAL INFO

Title: 000067363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -575.565764309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0266 -2.9393 -0.9861 4.3327

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4631 -78.6711 -86.3858 -8.3002 -1.8478 1.5596

JOB |

Energies

Energy Value Units
SCF Done: -575.565740741 Eh
Zero-point correction 0.252206 Eh
Thermal correction to Energy 0.267059 Eh
Thermal correction to Enthalpy 0.268003 Eh
Thermal correction to Gibbs Free Energy 0.208792 Eh
Sum of electronic and zero-point Energies -575.313534 Eh
Sum of electronic and thermal Energies -575.298682 Eh
Sum of electronic and thermal Enthalpies -575.297738 Eh
Sum of electronic and thermal Free Energies -575.356949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0107 2.9714 0.9371 4.3326

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5663 -79.5611 -86.2488 9.0798 1.4153 1.7789

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