GENERAL INFO

Title: 000136099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69907
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: -344.825794002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1307 -0.0005 1.3168 1.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5398 -56.8684 -47.7079 0.0025 1.6652 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -344.825779136 Eh
Zero-point correction 0.178765 Eh
Thermal correction to Energy 0.185276 Eh
Thermal correction to Enthalpy 0.186220 Eh
Thermal correction to Gibbs Free Energy 0.148670 Eh
Sum of electronic and zero-point Energies -344.647015 Eh
Sum of electronic and thermal Energies -344.640503 Eh
Sum of electronic and thermal Enthalpies -344.639559 Eh
Sum of electronic and thermal Free Energies -344.677109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1103 0.0001 -1.3341 1.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5458 -56.8684 -47.8327 -0.0002 -1.7113 0.0001

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