GENERAL INFO

Title: 000291064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2
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: -575.587528992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7279 2.8134 0.6716 3.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2051 -79.3776 -87.8212 0.4624 -1.4449 -0.1394

JOB |

Energies

Energy Value Units
SCF Done: -575.587520998 Eh
Zero-point correction 0.253024 Eh
Thermal correction to Energy 0.266467 Eh
Thermal correction to Enthalpy 0.267412 Eh
Thermal correction to Gibbs Free Energy 0.213808 Eh
Sum of electronic and zero-point Energies -575.334497 Eh
Sum of electronic and thermal Energies -575.321054 Eh
Sum of electronic and thermal Enthalpies -575.320109 Eh
Sum of electronic and thermal Free Energies -575.373713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7767 -2.8029 -0.4897 3.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9330 -79.6006 -87.9738 -1.0263 0.5949 -0.2367

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