GENERAL INFO

Title: 000000942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1236
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: -498.260996590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7887 0.4279 1.1862 3.0606

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7290 -72.4005 -71.2740 -2.9333 -8.3691 0.1782

JOB |

Energies

Energy Value Units
SCF Done: -498.261031831 Eh
Zero-point correction 0.221471 Eh
Thermal correction to Energy 0.232485 Eh
Thermal correction to Enthalpy 0.233429 Eh
Thermal correction to Gibbs Free Energy 0.183062 Eh
Sum of electronic and zero-point Energies -498.039561 Eh
Sum of electronic and thermal Energies -498.028547 Eh
Sum of electronic and thermal Enthalpies -498.027603 Eh
Sum of electronic and thermal Free Energies -498.077970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8016 0.4604 1.1425 3.0604

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7269 -72.1920 -71.2295 3.1102 8.3900 0.4820

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