GENERAL INFO

Title: 000029023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22657
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: -344.843631533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1936 2.3735 -1.4449 4.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1162 -51.1050 -49.8704 -9.5560 4.9971 -1.3216

JOB |

Energies

Energy Value Units
SCF Done: -344.843609986 Eh
Zero-point correction 0.173089 Eh
Thermal correction to Energy 0.183026 Eh
Thermal correction to Enthalpy 0.183970 Eh
Thermal correction to Gibbs Free Energy 0.137608 Eh
Sum of electronic and zero-point Energies -344.670521 Eh
Sum of electronic and thermal Energies -344.660584 Eh
Sum of electronic and thermal Enthalpies -344.659640 Eh
Sum of electronic and thermal Free Energies -344.706002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0648 -2.8978 -0.3609 4.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2258 -51.2775 -50.7891 -11.3794 -1.1928 1.8698

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