GENERAL INFO

Title: 000050779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 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: -844.850716712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5484 -2.0323 0.0956 4.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1033 -117.4034 -115.6698 8.2567 0.3488 1.5541

JOB |

Energies

Energy Value Units
SCF Done: -844.850670973 Eh
Zero-point correction 0.367493 Eh
Thermal correction to Energy 0.388065 Eh
Thermal correction to Enthalpy 0.389009 Eh
Thermal correction to Gibbs Free Energy 0.316912 Eh
Sum of electronic and zero-point Energies -844.483178 Eh
Sum of electronic and thermal Energies -844.462606 Eh
Sum of electronic and thermal Enthalpies -844.461662 Eh
Sum of electronic and thermal Free Energies -844.533759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4329 -1.3423 -1.7725 4.0900

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2090 -114.6103 -117.7523 -7.0238 -8.2915 -0.2299

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