GENERAL INFO

Title: 000002181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -498.269328934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7402 3.0544 -0.5648 4.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1213 -74.8477 -71.5832 -8.2113 1.6083 -0.5991

JOB |

Energies

Energy Value Units
SCF Done: -498.269345545 Eh
Zero-point correction 0.223292 Eh
Thermal correction to Energy 0.233562 Eh
Thermal correction to Enthalpy 0.234507 Eh
Thermal correction to Gibbs Free Energy 0.186927 Eh
Sum of electronic and zero-point Energies -498.046053 Eh
Sum of electronic and thermal Energies -498.035783 Eh
Sum of electronic and thermal Enthalpies -498.034839 Eh
Sum of electronic and thermal Free Energies -498.082418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7144 3.0391 -0.7436 4.1422

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8602 -74.7143 -71.8481 -8.6864 1.8902 0.0505

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