GENERAL INFO

Title: 000246905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151347
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: -344.836017428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1895 0.7199 0.8840 1.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8852 -45.5208 -54.3008 0.7594 -0.1635 0.1816

JOB |

Energies

Energy Value Units
SCF Done: -344.836015139 Eh
Zero-point correction 0.174893 Eh
Thermal correction to Energy 0.183610 Eh
Thermal correction to Enthalpy 0.184554 Eh
Thermal correction to Gibbs Free Energy 0.142380 Eh
Sum of electronic and zero-point Energies -344.661122 Eh
Sum of electronic and thermal Energies -344.652405 Eh
Sum of electronic and thermal Enthalpies -344.651461 Eh
Sum of electronic and thermal Free Energies -344.693635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1908 -0.6817 0.9121 1.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7637 -45.5866 -54.3336 0.6458 -0.0611 -0.3031

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