GENERAL INFO

Title: 000208880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123192
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: -344.844440119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2129 -2.7413 0.5078 3.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8678 -59.7350 -46.5400 7.3283 -1.4486 2.1147

JOB |

Energies

Energy Value Units
SCF Done: -344.844430138 Eh
Zero-point correction 0.172283 Eh
Thermal correction to Energy 0.182467 Eh
Thermal correction to Enthalpy 0.183412 Eh
Thermal correction to Gibbs Free Energy 0.137532 Eh
Sum of electronic and zero-point Energies -344.672148 Eh
Sum of electronic and thermal Energies -344.661963 Eh
Sum of electronic and thermal Enthalpies -344.661019 Eh
Sum of electronic and thermal Free Energies -344.706899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9235 -2.8496 0.5196 3.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6582 -61.5710 -46.5402 6.5145 -1.2887 2.3144

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