GENERAL INFO

Title: 000108089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -614.836519994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9365 0.9421 0.1175 1.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5401 -81.5020 -92.4127 -2.8310 -0.8954 1.3320

JOB |

Energies

Energy Value Units
SCF Done: -614.836526855 Eh
Zero-point correction 0.284439 Eh
Thermal correction to Energy 0.298048 Eh
Thermal correction to Enthalpy 0.298992 Eh
Thermal correction to Gibbs Free Energy 0.244389 Eh
Sum of electronic and zero-point Energies -614.552088 Eh
Sum of electronic and thermal Energies -614.538479 Eh
Sum of electronic and thermal Enthalpies -614.537535 Eh
Sum of electronic and thermal Free Energies -614.592138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9560 -0.9222 -0.1186 1.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5788 -81.5714 -92.3973 2.9102 0.8559 1.4469

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