GENERAL INFO

Title: 000181513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106107
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: -575.589333096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9046 2.9668 0.4286 3.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4705 -72.8709 -87.4736 -3.8239 -2.0156 2.0610

JOB |

Energies

Energy Value Units
SCF Done: -575.589352482 Eh
Zero-point correction 0.253569 Eh
Thermal correction to Energy 0.267375 Eh
Thermal correction to Enthalpy 0.268319 Eh
Thermal correction to Gibbs Free Energy 0.213108 Eh
Sum of electronic and zero-point Energies -575.335783 Eh
Sum of electronic and thermal Energies -575.321978 Eh
Sum of electronic and thermal Enthalpies -575.321033 Eh
Sum of electronic and thermal Free Energies -575.376245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7488 3.0232 0.3258 3.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4331 -73.3341 -87.3791 -4.4347 -2.5692 1.7117

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