GENERAL INFO

Title: 000200440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 Cl 1 N 3 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: -1322.36290530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1865 4.5810 -0.0468 4.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1388 -141.3007 -136.1722 -6.4898 7.1942 -1.2986

JOB |

Energies

Energy Value Units
SCF Done: -1322.36288067 Eh
Zero-point correction 0.375676 Eh
Thermal correction to Energy 0.398805 Eh
Thermal correction to Enthalpy 0.399749 Eh
Thermal correction to Gibbs Free Energy 0.319402 Eh
Sum of electronic and zero-point Energies -1321.987205 Eh
Sum of electronic and thermal Energies -1321.964076 Eh
Sum of electronic and thermal Enthalpies -1321.963132 Eh
Sum of electronic and thermal Free Energies -1322.043478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0533 4.5831 0.1158 4.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5347 -139.5836 -136.3045 -7.4704 6.8893 -1.9518

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