GENERAL INFO

Title: 000070936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46664
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: -343.642922021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5208 -0.1726 0.0009 1.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4514 -39.9940 -50.7387 -0.9404 0.0047 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -343.642922073 Eh
Zero-point correction 0.151906 Eh
Thermal correction to Energy 0.160084 Eh
Thermal correction to Enthalpy 0.161028 Eh
Thermal correction to Gibbs Free Energy 0.119457 Eh
Sum of electronic and zero-point Energies -343.491016 Eh
Sum of electronic and thermal Energies -343.482838 Eh
Sum of electronic and thermal Enthalpies -343.481894 Eh
Sum of electronic and thermal Free Energies -343.523465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5210 -0.1709 -0.0019 1.5306

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5125 -39.9921 -50.7387 0.9248 0.0091 -0.0104

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