GENERAL INFO

Title: 000006089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3878
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: -575.581260765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4736 -1.3365 -0.6395 1.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8640 -72.5495 -88.4133 -8.9008 -1.2191 2.1665

JOB |

Energies

Energy Value Units
SCF Done: -575.581262104 Eh
Zero-point correction 0.254648 Eh
Thermal correction to Energy 0.268056 Eh
Thermal correction to Enthalpy 0.269001 Eh
Thermal correction to Gibbs Free Energy 0.213841 Eh
Sum of electronic and zero-point Energies -575.326614 Eh
Sum of electronic and thermal Energies -575.313206 Eh
Sum of electronic and thermal Enthalpies -575.312262 Eh
Sum of electronic and thermal Free Energies -575.367422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5512 1.2941 0.6640 1.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6381 -73.6209 -88.3578 9.3755 1.5731 2.3393

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