GENERAL INFO

Title: 000117300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -346.036292354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0243 -0.7291 -0.2862 0.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5860 -48.1526 -53.0197 1.4368 4.4547 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -346.036229241 Eh
Zero-point correction 0.197948 Eh
Thermal correction to Energy 0.207263 Eh
Thermal correction to Enthalpy 0.208207 Eh
Thermal correction to Gibbs Free Energy 0.163678 Eh
Sum of electronic and zero-point Energies -345.838282 Eh
Sum of electronic and thermal Energies -345.828966 Eh
Sum of electronic and thermal Enthalpies -345.828022 Eh
Sum of electronic and thermal Free Energies -345.872551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0707 -0.7436 -0.2371 0.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8837 -48.2747 -53.5729 1.6137 3.9127 -0.5773

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