GENERAL INFO

Title: 000058224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Cl 2 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: -1596.27894866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2002 -1.4934 0.5298 1.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8595 -135.4216 -122.8393 -3.2410 -3.1054 -7.3362

JOB |

Energies

Energy Value Units
SCF Done: -1596.27881222 Eh
Zero-point correction 0.346758 Eh
Thermal correction to Energy 0.366695 Eh
Thermal correction to Enthalpy 0.367639 Eh
Thermal correction to Gibbs Free Energy 0.296089 Eh
Sum of electronic and zero-point Energies -1595.932054 Eh
Sum of electronic and thermal Energies -1595.912118 Eh
Sum of electronic and thermal Enthalpies -1595.911173 Eh
Sum of electronic and thermal Free Energies -1595.982724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0569 1.0760 1.1794 1.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2761 -140.2343 -119.5952 -7.0944 -3.2346 -1.8554

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