GENERAL INFO

Title: 000034591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28027
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: -420.960422916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9895 0.2614 -0.1269 1.0313

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8791 -64.7917 -60.8321 -6.3504 -2.4533 2.6269

JOB |

Energies

Energy Value Units
SCF Done: -420.960402986 Eh
Zero-point correction 0.185507 Eh
Thermal correction to Energy 0.195512 Eh
Thermal correction to Enthalpy 0.196456 Eh
Thermal correction to Gibbs Free Energy 0.149441 Eh
Sum of electronic and zero-point Energies -420.774895 Eh
Sum of electronic and thermal Energies -420.764891 Eh
Sum of electronic and thermal Enthalpies -420.763947 Eh
Sum of electronic and thermal Free Energies -420.810962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9867 0.2587 0.1513 1.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1431 -64.5890 -61.0109 6.4193 -2.2378 -2.8615

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