GENERAL INFO

Title: 000051501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32332
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: -844.847874011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5167 -2.5998 -0.8506 4.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3288 -118.5086 -115.0611 -3.0351 -1.7747 3.6649

JOB |

Energies

Energy Value Units
SCF Done: -844.847925606 Eh
Zero-point correction 0.366630 Eh
Thermal correction to Energy 0.388123 Eh
Thermal correction to Enthalpy 0.389068 Eh
Thermal correction to Gibbs Free Energy 0.315173 Eh
Sum of electronic and zero-point Energies -844.481296 Eh
Sum of electronic and thermal Energies -844.459802 Eh
Sum of electronic and thermal Enthalpies -844.458858 Eh
Sum of electronic and thermal Free Energies -844.532752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5130 2.4098 1.3054 4.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0695 -113.9440 -120.1131 -2.5318 -3.6305 -2.2066

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