GENERAL INFO

Title: 000134146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 1
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: -807.628888110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9795 3.4403 2.4562 5.1717

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4304 -107.7265 -117.7890 -9.5645 -9.8393 -1.4331

JOB |

Energies

Energy Value Units
SCF Done: -807.628787239 Eh
Zero-point correction 0.361309 Eh
Thermal correction to Energy 0.383608 Eh
Thermal correction to Enthalpy 0.384552 Eh
Thermal correction to Gibbs Free Energy 0.306744 Eh
Sum of electronic and zero-point Energies -807.267478 Eh
Sum of electronic and thermal Energies -807.245180 Eh
Sum of electronic and thermal Enthalpies -807.244236 Eh
Sum of electronic and thermal Free Energies -807.322043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4676 -3.8213 -2.4610 5.1718

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7581 -110.5717 -118.4631 11.9069 9.8890 -3.3050

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