GENERAL INFO

Title: 000026937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 Cl 1 N 1 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: -1135.69935128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1832 -0.7352 1.3283 4.4502

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2387 -106.6062 -111.4926 5.0666 -5.0123 5.5076

JOB |

Energies

Energy Value Units
SCF Done: -1135.69937894 Eh
Zero-point correction 0.330141 Eh
Thermal correction to Energy 0.349457 Eh
Thermal correction to Enthalpy 0.350401 Eh
Thermal correction to Gibbs Free Energy 0.281714 Eh
Sum of electronic and zero-point Energies -1135.369238 Eh
Sum of electronic and thermal Energies -1135.349922 Eh
Sum of electronic and thermal Enthalpies -1135.348978 Eh
Sum of electronic and thermal Free Energies -1135.417665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1196 -0.7295 1.5184 4.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4479 -104.9304 -112.8182 3.3933 -5.6044 4.4217

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