GENERAL INFO

Title: 000040795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27803
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: -384.106625373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1980 -2.6353 -0.1041 3.4332

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7709 -56.9307 -56.5891 2.5636 0.5369 0.7794

JOB |

Energies

Energy Value Units
SCF Done: -384.106619689 Eh
Zero-point correction 0.202532 Eh
Thermal correction to Energy 0.212709 Eh
Thermal correction to Enthalpy 0.213653 Eh
Thermal correction to Gibbs Free Energy 0.167049 Eh
Sum of electronic and zero-point Energies -383.904087 Eh
Sum of electronic and thermal Energies -383.893911 Eh
Sum of electronic and thermal Enthalpies -383.892967 Eh
Sum of electronic and thermal Free Energies -383.939571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1699 -2.6603 0.0207 3.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7953 -57.0094 -56.6683 2.6245 0.3730 0.8282

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