GENERAL INFO

Title: 000077953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53468
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: -344.851441004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9368 -3.3278 -0.2058 3.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0008 -53.0356 -50.1402 1.3388 0.3869 0.5292

JOB |

Energies

Energy Value Units
SCF Done: -344.851436597 Eh
Zero-point correction 0.175418 Eh
Thermal correction to Energy 0.184005 Eh
Thermal correction to Enthalpy 0.184950 Eh
Thermal correction to Gibbs Free Energy 0.142383 Eh
Sum of electronic and zero-point Energies -344.676018 Eh
Sum of electronic and thermal Energies -344.667431 Eh
Sum of electronic and thermal Enthalpies -344.666487 Eh
Sum of electronic and thermal Free Energies -344.709054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8630 3.3521 0.1115 3.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0043 -53.3823 -50.1874 -1.3450 -0.2237 0.6343

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