GENERAL INFO

Title: 000203065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120941
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: -844.863876907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2387 -4.5440 -0.2449 5.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0133 -115.5758 -119.8697 26.1345 1.2713 1.1262

JOB |

Energies

Energy Value Units
SCF Done: -844.863850429 Eh
Zero-point correction 0.368768 Eh
Thermal correction to Energy 0.390246 Eh
Thermal correction to Enthalpy 0.391191 Eh
Thermal correction to Gibbs Free Energy 0.316208 Eh
Sum of electronic and zero-point Energies -844.495082 Eh
Sum of electronic and thermal Energies -844.473604 Eh
Sum of electronic and thermal Enthalpies -844.472660 Eh
Sum of electronic and thermal Free Energies -844.547642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3975 -4.4331 0.0177 5.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8578 -113.1844 -119.9819 26.7769 0.0834 0.1188

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