GENERAL INFO

Title: 000110887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88788
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: -807.747271193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1956 -3.3715 -0.9468 3.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5676 -122.1148 -110.3646 -0.2670 1.6334 0.8726

JOB |

Energies

Energy Value Units
SCF Done: -807.747247710 Eh
Zero-point correction 0.370639 Eh
Thermal correction to Energy 0.389738 Eh
Thermal correction to Enthalpy 0.390682 Eh
Thermal correction to Gibbs Free Energy 0.320886 Eh
Sum of electronic and zero-point Energies -807.376608 Eh
Sum of electronic and thermal Energies -807.357510 Eh
Sum of electronic and thermal Enthalpies -807.356566 Eh
Sum of electronic and thermal Free Energies -807.426362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2070 2.9633 1.8587 3.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9780 -121.7461 -110.8634 1.4403 -1.0666 -2.5458

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