GENERAL INFO

Title: 000145234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79486
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: -614.841548006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9123 -1.8301 0.0200 2.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4761 -89.2368 -91.2907 3.4079 -0.0323 -0.0436

JOB |

Energies

Energy Value Units
SCF Done: -614.841558069 Eh
Zero-point correction 0.287971 Eh
Thermal correction to Energy 0.298359 Eh
Thermal correction to Enthalpy 0.299303 Eh
Thermal correction to Gibbs Free Energy 0.252700 Eh
Sum of electronic and zero-point Energies -614.553587 Eh
Sum of electronic and thermal Energies -614.543200 Eh
Sum of electronic and thermal Enthalpies -614.542255 Eh
Sum of electronic and thermal Free Energies -614.588858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9078 -1.8349 0.0038 2.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7550 -89.2775 -91.2914 -3.5613 0.0170 0.0064

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