GENERAL INFO

Title: 000192720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114506
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: -384.098589907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5884 0.0006 0.9991 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5453 -53.1228 -56.7921 0.0010 5.3274 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -384.098587416 Eh
Zero-point correction 0.208352 Eh
Thermal correction to Energy 0.215881 Eh
Thermal correction to Enthalpy 0.216825 Eh
Thermal correction to Gibbs Free Energy 0.177078 Eh
Sum of electronic and zero-point Energies -383.890236 Eh
Sum of electronic and thermal Energies -383.882707 Eh
Sum of electronic and thermal Enthalpies -383.881763 Eh
Sum of electronic and thermal Free Energies -383.921510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5754 -0.0001 1.0320 2.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5249 -53.1228 -56.9324 0.0003 -5.3765 0.0003

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