GENERAL INFO

Title: 000143757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77703
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: -384.047577082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0908 0.5622 0.2072 1.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4151 -54.9822 -56.0855 -3.1207 1.5141 2.4015

JOB |

Energies

Energy Value Units
SCF Done: -384.047585905 Eh
Zero-point correction 0.204991 Eh
Thermal correction to Energy 0.213571 Eh
Thermal correction to Enthalpy 0.214515 Eh
Thermal correction to Gibbs Free Energy 0.172075 Eh
Sum of electronic and zero-point Energies -383.842595 Eh
Sum of electronic and thermal Energies -383.834015 Eh
Sum of electronic and thermal Enthalpies -383.833071 Eh
Sum of electronic and thermal Free Energies -383.875511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0854 0.5699 0.2144 1.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3448 -55.0734 -56.0463 -3.1446 1.4581 2.4068

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