GENERAL INFO

Title: 000208842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123215
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: -844.764090508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3328 -1.3400 1.2420 2.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6871 -104.2247 -116.7596 -8.4173 -4.8709 -1.5362

JOB |

Energies

Energy Value Units
SCF Done: -844.764097631 Eh
Zero-point correction 0.369719 Eh
Thermal correction to Energy 0.389380 Eh
Thermal correction to Enthalpy 0.390324 Eh
Thermal correction to Gibbs Free Energy 0.320037 Eh
Sum of electronic and zero-point Energies -844.394378 Eh
Sum of electronic and thermal Energies -844.374718 Eh
Sum of electronic and thermal Enthalpies -844.373774 Eh
Sum of electronic and thermal Free Energies -844.444060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3564 -1.3578 -1.1965 2.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7867 -104.6300 -116.9500 8.5778 -4.9689 1.1410

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