GENERAL INFO

Title: 000119201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89211
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: -769.703178535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1036 4.4804 1.0191 4.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0777 -118.0689 -105.0497 4.4685 2.9762 -4.2884

JOB |

Energies

Energy Value Units
SCF Done: -769.703117953 Eh
Zero-point correction 0.372746 Eh
Thermal correction to Energy 0.387711 Eh
Thermal correction to Enthalpy 0.388655 Eh
Thermal correction to Gibbs Free Energy 0.331354 Eh
Sum of electronic and zero-point Energies -769.330372 Eh
Sum of electronic and thermal Energies -769.315407 Eh
Sum of electronic and thermal Enthalpies -769.314463 Eh
Sum of electronic and thermal Free Energies -769.371763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5896 4.0657 2.0611 4.5963

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0884 -115.7901 -108.4470 2.2561 3.1070 -7.5095

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