GENERAL INFO

Title: 000034855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26888
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: -575.586053909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4305 -0.9721 0.3568 1.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2686 -71.2472 -87.8338 2.8468 -0.4415 -2.2709

JOB |

Energies

Energy Value Units
SCF Done: -575.586050403 Eh
Zero-point correction 0.253611 Eh
Thermal correction to Energy 0.267426 Eh
Thermal correction to Enthalpy 0.268371 Eh
Thermal correction to Gibbs Free Energy 0.212773 Eh
Sum of electronic and zero-point Energies -575.332439 Eh
Sum of electronic and thermal Energies -575.318624 Eh
Sum of electronic and thermal Enthalpies -575.317680 Eh
Sum of electronic and thermal Free Energies -575.373278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4353 0.9919 0.2901 1.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3677 -70.8791 -88.0519 2.9132 0.5181 1.3229

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