GENERAL INFO

Title: 000136591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -343.639108418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3273 -2.2125 0.0000 2.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7599 -43.9403 -50.0677 -3.3851 -0.0001 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -343.639110007 Eh
Zero-point correction 0.151328 Eh
Thermal correction to Energy 0.160212 Eh
Thermal correction to Enthalpy 0.161156 Eh
Thermal correction to Gibbs Free Energy 0.118221 Eh
Sum of electronic and zero-point Energies -343.487782 Eh
Sum of electronic and thermal Energies -343.478898 Eh
Sum of electronic and thermal Enthalpies -343.477954 Eh
Sum of electronic and thermal Free Energies -343.520889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3477 -2.2002 0.0000 2.5801

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7595 -44.3956 -50.0677 3.2211 0.0003 -0.0002

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