GENERAL INFO

Title: 000079306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -384.075582314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5193 -0.3809 0.1294 4.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0898 -53.6175 -56.2779 -1.0002 -2.8868 0.1729

JOB |

Energies

Energy Value Units
SCF Done: -384.075566533 Eh
Zero-point correction 0.200246 Eh
Thermal correction to Energy 0.211635 Eh
Thermal correction to Enthalpy 0.212579 Eh
Thermal correction to Gibbs Free Energy 0.162336 Eh
Sum of electronic and zero-point Energies -383.875321 Eh
Sum of electronic and thermal Energies -383.863932 Eh
Sum of electronic and thermal Enthalpies -383.862988 Eh
Sum of electronic and thermal Free Energies -383.913231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5228 -0.3605 0.0228 4.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5366 -53.6219 -56.4714 0.8988 -3.5114 -0.2316

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