GENERAL INFO

Title: 000279104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2
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: -344.801954011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9928 0.0381 0.5552 2.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1159 -47.9332 -50.3798 1.5260 0.2911 3.7669

JOB |

Energies

Energy Value Units
SCF Done: -344.801950069 Eh
Zero-point correction 0.176580 Eh
Thermal correction to Energy 0.184013 Eh
Thermal correction to Enthalpy 0.184958 Eh
Thermal correction to Gibbs Free Energy 0.145242 Eh
Sum of electronic and zero-point Energies -344.625370 Eh
Sum of electronic and thermal Energies -344.617937 Eh
Sum of electronic and thermal Enthalpies -344.616993 Eh
Sum of electronic and thermal Free Energies -344.656708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9878 0.0630 -0.5708 2.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2466 -47.8719 -50.4759 -1.6210 0.3616 -3.7203

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