GENERAL INFO

Title: 000039739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26055
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: -575.544346632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1216 3.0675 -2.8331 4.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7308 -97.2078 -82.5673 2.0048 4.4078 3.5814

JOB |

Energies

Energy Value Units
SCF Done: -575.544327181 Eh
Zero-point correction 0.251849 Eh
Thermal correction to Energy 0.266450 Eh
Thermal correction to Enthalpy 0.267394 Eh
Thermal correction to Gibbs Free Energy 0.208459 Eh
Sum of electronic and zero-point Energies -575.292478 Eh
Sum of electronic and thermal Energies -575.277877 Eh
Sum of electronic and thermal Enthalpies -575.276933 Eh
Sum of electronic and thermal Free Energies -575.335868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1278 -4.0819 -0.8794 4.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3661 -96.9248 -83.4749 1.3560 -4.4363 4.7659

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