GENERAL INFO

Title: 000081663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -344.833642840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2676 1.0592 -0.9731 4.5034

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3081 -49.4864 -48.5870 5.4991 0.1024 -1.7511

JOB |

Energies

Energy Value Units
SCF Done: -344.833629282 Eh
Zero-point correction 0.173143 Eh
Thermal correction to Energy 0.183246 Eh
Thermal correction to Enthalpy 0.184190 Eh
Thermal correction to Gibbs Free Energy 0.136980 Eh
Sum of electronic and zero-point Energies -344.660487 Eh
Sum of electronic and thermal Energies -344.650383 Eh
Sum of electronic and thermal Enthalpies -344.649439 Eh
Sum of electronic and thermal Free Energies -344.696649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2459 1.2316 0.8582 4.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9735 -49.5610 -48.8674 -6.3609 0.4014 1.8339

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