GENERAL INFO

Title: 000021177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14494
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: -575.548691187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4368 3.0071 1.4749 3.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8530 -93.0921 -85.3816 5.1002 4.7254 -3.6947

JOB |

Energies

Energy Value Units
SCF Done: -575.548638897 Eh
Zero-point correction 0.251583 Eh
Thermal correction to Energy 0.266359 Eh
Thermal correction to Enthalpy 0.267304 Eh
Thermal correction to Gibbs Free Energy 0.208265 Eh
Sum of electronic and zero-point Energies -575.297056 Eh
Sum of electronic and thermal Energies -575.282279 Eh
Sum of electronic and thermal Enthalpies -575.281335 Eh
Sum of electronic and thermal Free Energies -575.340374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2415 -3.1891 1.0881 3.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9275 -94.5483 -84.7932 4.2639 -3.1954 2.7898

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