GENERAL INFO

Title: 000076373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48832
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: -344.827575317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8575 2.3596 -1.0735 4.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6441 -49.7618 -49.0896 -7.2078 1.2278 1.7560

JOB |

Energies

Energy Value Units
SCF Done: -344.827576137 Eh
Zero-point correction 0.172804 Eh
Thermal correction to Energy 0.182928 Eh
Thermal correction to Enthalpy 0.183872 Eh
Thermal correction to Gibbs Free Energy 0.136630 Eh
Sum of electronic and zero-point Energies -344.654772 Eh
Sum of electronic and thermal Energies -344.644648 Eh
Sum of electronic and thermal Enthalpies -344.643704 Eh
Sum of electronic and thermal Free Energies -344.690946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8282 2.3981 1.0931 4.6477

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3475 -50.0180 -49.1503 8.1033 1.5890 -1.8348

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