GENERAL INFO

Title: 000199304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -694.515039205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1924 -0.5571 1.0914 1.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9144 -100.7909 -102.4079 -0.1242 -1.2478 -3.5351

JOB |

Energies

Energy Value Units
SCF Done: -694.514876600 Eh
Zero-point correction 0.362284 Eh
Thermal correction to Energy 0.379084 Eh
Thermal correction to Enthalpy 0.380029 Eh
Thermal correction to Gibbs Free Energy 0.318605 Eh
Sum of electronic and zero-point Energies -694.152593 Eh
Sum of electronic and thermal Energies -694.135792 Eh
Sum of electronic and thermal Enthalpies -694.134848 Eh
Sum of electronic and thermal Free Energies -694.196272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2275 0.8009 -0.8789 1.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1034 -99.8002 -103.6606 -0.0221 0.7912 -3.0959

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