GENERAL INFO

Title: 000025056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -689.748553390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0232 -1.5839 2.0784 2.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8559 -94.1683 -98.8994 11.1855 -8.1326 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -689.748558087 Eh
Zero-point correction 0.273520 Eh
Thermal correction to Energy 0.287806 Eh
Thermal correction to Enthalpy 0.288750 Eh
Thermal correction to Gibbs Free Energy 0.230031 Eh
Sum of electronic and zero-point Energies -689.475038 Eh
Sum of electronic and thermal Energies -689.460752 Eh
Sum of electronic and thermal Enthalpies -689.459808 Eh
Sum of electronic and thermal Free Energies -689.518527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9893 1.6132 2.0723 2.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6477 -94.0566 -99.4374 11.1948 8.3185 -0.3783

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