GENERAL INFO

Title: 000036384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -807.699973699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1077 1.1571 1.0574 4.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3375 -112.0971 -110.1008 7.8118 -0.9894 -1.6058

JOB |

Energies

Energy Value Units
SCF Done: -807.699896825 Eh
Zero-point correction 0.369280 Eh
Thermal correction to Energy 0.389689 Eh
Thermal correction to Enthalpy 0.390633 Eh
Thermal correction to Gibbs Free Energy 0.316929 Eh
Sum of electronic and zero-point Energies -807.330617 Eh
Sum of electronic and thermal Energies -807.310208 Eh
Sum of electronic and thermal Enthalpies -807.309264 Eh
Sum of electronic and thermal Free Energies -807.382968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2087 -2.4132 -1.7948 4.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9731 -105.2825 -109.9109 2.3952 2.2363 2.0476

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