GENERAL INFO

Title: 000070950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -420.997467836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6945 -1.6758 0.2129 1.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9396 -50.3637 -67.0742 -1.3330 -2.8970 -1.2567

JOB |

Energies

Energy Value Units
SCF Done: -420.997445767 Eh
Zero-point correction 0.186377 Eh
Thermal correction to Energy 0.197105 Eh
Thermal correction to Enthalpy 0.198049 Eh
Thermal correction to Gibbs Free Energy 0.151263 Eh
Sum of electronic and zero-point Energies -420.811068 Eh
Sum of electronic and thermal Energies -420.800341 Eh
Sum of electronic and thermal Enthalpies -420.799397 Eh
Sum of electronic and thermal Free Energies -420.846183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6800 1.6919 0.1027 1.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8891 -50.3511 -67.1250 -1.0084 3.1356 0.0666

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