GENERAL INFO

Title: 000076002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47589
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: -498.275750169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5775 0.0839 -0.6724 5.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3927 -64.0469 -74.8515 -0.0526 0.2805 -0.2283

JOB |

Energies

Energy Value Units
SCF Done: -498.275694573 Eh
Zero-point correction 0.223417 Eh
Thermal correction to Energy 0.233801 Eh
Thermal correction to Enthalpy 0.234746 Eh
Thermal correction to Gibbs Free Energy 0.186601 Eh
Sum of electronic and zero-point Energies -498.052278 Eh
Sum of electronic and thermal Energies -498.041893 Eh
Sum of electronic and thermal Enthalpies -498.040949 Eh
Sum of electronic and thermal Free Energies -498.089094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5873 -0.0807 0.5859 5.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0496 -64.1018 -74.7964 0.1963 -0.2208 -0.7786

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