GENERAL INFO

Title: 000252447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154266
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: -575.605166180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5039 0.0000 0.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1900 -76.2997 -88.2109 0.0000 3.4071 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -575.605165929 Eh
Zero-point correction 0.258335 Eh
Thermal correction to Energy 0.270421 Eh
Thermal correction to Enthalpy 0.271365 Eh
Thermal correction to Gibbs Free Energy 0.220816 Eh
Sum of electronic and zero-point Energies -575.346831 Eh
Sum of electronic and thermal Energies -575.334745 Eh
Sum of electronic and thermal Enthalpies -575.333800 Eh
Sum of electronic and thermal Free Energies -575.384350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.5039 0.0000 0.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2020 -76.3540 -88.1989 0.0000 3.4422 0.0000

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