GENERAL INFO

Title: 000018108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -769.678425962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0897 -2.6635 -1.4736 3.2331

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9902 -116.8007 -105.0658 1.7167 -2.4113 3.1419

JOB |

Energies

Energy Value Units
SCF Done: -769.678440287 Eh
Zero-point correction 0.363477 Eh
Thermal correction to Energy 0.383302 Eh
Thermal correction to Enthalpy 0.384246 Eh
Thermal correction to Gibbs Free Energy 0.314701 Eh
Sum of electronic and zero-point Energies -769.314964 Eh
Sum of electronic and thermal Energies -769.295139 Eh
Sum of electronic and thermal Enthalpies -769.294194 Eh
Sum of electronic and thermal Free Energies -769.363739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0125 -2.7709 -1.3224 3.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5054 -116.3905 -105.4549 0.5930 -2.5623 3.8839

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