GENERAL INFO

Title: 000123355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91413
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: -344.811144549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0317 0.0000 0.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0839 -50.3478 -50.8960 0.0052 2.0588 -0.0060

JOB |

Energies

Energy Value Units
SCF Done: -344.811145121 Eh
Zero-point correction 0.171001 Eh
Thermal correction to Energy 0.181211 Eh
Thermal correction to Enthalpy 0.182155 Eh
Thermal correction to Gibbs Free Energy 0.134734 Eh
Sum of electronic and zero-point Energies -344.640144 Eh
Sum of electronic and thermal Energies -344.629934 Eh
Sum of electronic and thermal Enthalpies -344.628990 Eh
Sum of electronic and thermal Free Energies -344.676411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0317 0.0002 0.0317

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0601 -50.3517 -50.9200 0.0025 1.9769 -0.0007

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