GENERAL INFO

Title: 000013934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -865.015765749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6458 -2.9902 -1.6752 13.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7411 -86.3146 -101.7456 2.4822 3.8046 0.7322

JOB |

Energies

Energy Value Units
SCF Done: -865.015780914 Eh
Zero-point correction 0.372146 Eh
Thermal correction to Energy 0.391162 Eh
Thermal correction to Enthalpy 0.392106 Eh
Thermal correction to Gibbs Free Energy 0.325229 Eh
Sum of electronic and zero-point Energies -864.643635 Eh
Sum of electronic and thermal Energies -864.624619 Eh
Sum of electronic and thermal Enthalpies -864.623675 Eh
Sum of electronic and thermal Free Energies -864.690552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2376 3.5637 0.0581 11.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4674 -86.2305 -101.9025 -2.8026 1.8308 -0.7624

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