GENERAL INFO

Title: 000138209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70367
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: -344.827731675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0007 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9019 -49.8642 -52.6336 -0.0228 -2.7986 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -344.827749735 Eh
Zero-point correction 0.170187 Eh
Thermal correction to Energy 0.180816 Eh
Thermal correction to Enthalpy 0.181761 Eh
Thermal correction to Gibbs Free Energy 0.133980 Eh
Sum of electronic and zero-point Energies -344.657563 Eh
Sum of electronic and thermal Energies -344.646933 Eh
Sum of electronic and thermal Enthalpies -344.645989 Eh
Sum of electronic and thermal Free Energies -344.693770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3201 -52.2151 -49.8638 3.6036 0.0063 -0.0006

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