GENERAL INFO

Title: 000051069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -577.971398125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6518 3.0086 0.0039 3.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6476 -81.3779 -87.1327 -1.1669 0.6187 2.4336

JOB |

Energies

Energy Value Units
SCF Done: -577.971396116 Eh
Zero-point correction 0.299977 Eh
Thermal correction to Energy 0.314947 Eh
Thermal correction to Enthalpy 0.315891 Eh
Thermal correction to Gibbs Free Energy 0.257337 Eh
Sum of electronic and zero-point Energies -577.671419 Eh
Sum of electronic and thermal Energies -577.656449 Eh
Sum of electronic and thermal Enthalpies -577.655505 Eh
Sum of electronic and thermal Free Energies -577.714059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6249 -3.0143 -0.0079 3.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5078 -81.7759 -87.1526 -0.9407 -0.6008 -2.4877

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