GENERAL INFO

Title: 000277544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2
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: -384.028127041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6320 1.0413 1.8292 2.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6727 -56.7766 -57.4697 -2.7193 -2.7589 -0.6062

JOB |

Energies

Energy Value Units
SCF Done: -384.028117695 Eh
Zero-point correction 0.197751 Eh
Thermal correction to Energy 0.209721 Eh
Thermal correction to Enthalpy 0.210665 Eh
Thermal correction to Gibbs Free Energy 0.159521 Eh
Sum of electronic and zero-point Energies -383.830366 Eh
Sum of electronic and thermal Energies -383.818397 Eh
Sum of electronic and thermal Enthalpies -383.817453 Eh
Sum of electronic and thermal Free Energies -383.868597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6505 1.8728 0.9482 2.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8123 -58.1440 -56.4281 2.5096 2.9091 -0.6409

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