GENERAL INFO

Title: 000123457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91332
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: -343.672536461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0962 3.7212 0.0116 3.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4626 -45.9440 -51.4255 1.4668 0.0040 0.0173

JOB |

Energies

Energy Value Units
SCF Done: -343.672539523 Eh
Zero-point correction 0.152750 Eh
Thermal correction to Energy 0.160888 Eh
Thermal correction to Enthalpy 0.161832 Eh
Thermal correction to Gibbs Free Energy 0.119210 Eh
Sum of electronic and zero-point Energies -343.519790 Eh
Sum of electronic and thermal Energies -343.511652 Eh
Sum of electronic and thermal Enthalpies -343.510708 Eh
Sum of electronic and thermal Free Energies -343.553330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1472 3.7194 -0.0273 3.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3873 -46.2405 -51.4253 -1.8770 0.0133 -0.0382

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