GENERAL INFO

Title: 000138223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -343.644011973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8385 -0.0006 1.5259 5.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5842 -45.2707 -49.2835 0.0039 0.1624 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -343.644013271 Eh
Zero-point correction 0.154048 Eh
Thermal correction to Energy 0.161572 Eh
Thermal correction to Enthalpy 0.162516 Eh
Thermal correction to Gibbs Free Energy 0.122349 Eh
Sum of electronic and zero-point Energies -343.489966 Eh
Sum of electronic and thermal Energies -343.482441 Eh
Sum of electronic and thermal Enthalpies -343.481497 Eh
Sum of electronic and thermal Free Energies -343.521664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8347 -0.0001 1.5381 5.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9718 -45.2707 -49.3818 0.0016 -0.2425 0.0004

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