GENERAL INFO

Title: 000125757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65807
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: -344.775935546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2207 -0.6981 -0.1103 0.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4965 -54.2448 -46.8511 -4.6258 2.1953 0.0624

JOB |

Energies

Energy Value Units
SCF Done: -344.775937179 Eh
Zero-point correction 0.172340 Eh
Thermal correction to Energy 0.182831 Eh
Thermal correction to Enthalpy 0.183776 Eh
Thermal correction to Gibbs Free Energy 0.136435 Eh
Sum of electronic and zero-point Energies -344.603597 Eh
Sum of electronic and thermal Energies -344.593106 Eh
Sum of electronic and thermal Enthalpies -344.592162 Eh
Sum of electronic and thermal Free Energies -344.639502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2035 -0.7057 -0.0948 0.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7140 -54.1149 -46.9140 -4.7661 2.2570 0.2507

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