GENERAL INFO

Title: 000081731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -382.901688736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4523 -0.3343 -0.0259 4.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3001 -49.1788 -56.9740 -4.5009 0.8779 0.3740

JOB |

Energies

Energy Value Units
SCF Done: -382.901712094 Eh
Zero-point correction 0.180489 Eh
Thermal correction to Energy 0.190081 Eh
Thermal correction to Enthalpy 0.191025 Eh
Thermal correction to Gibbs Free Energy 0.146217 Eh
Sum of electronic and zero-point Energies -382.721223 Eh
Sum of electronic and thermal Energies -382.711631 Eh
Sum of electronic and thermal Enthalpies -382.710687 Eh
Sum of electronic and thermal Free Energies -382.755495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4621 0.0513 0.1432 4.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9939 -49.7560 -57.0409 4.7607 -0.9374 0.4130

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