GENERAL INFO

Title: 000037163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23381
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: -807.700085124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0225 2.1668 -1.7904 4.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4092 -112.9649 -109.6613 6.0794 -1.0793 3.0465

JOB |

Energies

Energy Value Units
SCF Done: -807.700082084 Eh
Zero-point correction 0.371866 Eh
Thermal correction to Energy 0.390818 Eh
Thermal correction to Enthalpy 0.391762 Eh
Thermal correction to Gibbs Free Energy 0.322868 Eh
Sum of electronic and zero-point Energies -807.328216 Eh
Sum of electronic and thermal Energies -807.309264 Eh
Sum of electronic and thermal Enthalpies -807.308320 Eh
Sum of electronic and thermal Free Energies -807.377214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3059 0.0298 2.3549 4.9079

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6877 -107.4279 -110.3627 -3.1603 -3.5644 -2.3182

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