GENERAL INFO

Title: 000147410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -1595.08544810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6901 1.1815 -0.3245 3.8882

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9093 -139.6460 -122.3727 -8.2243 4.1468 -2.9813

JOB |

Energies

Energy Value Units
SCF Done: -1595.08544241 Eh
Zero-point correction 0.323766 Eh
Thermal correction to Energy 0.344313 Eh
Thermal correction to Enthalpy 0.345257 Eh
Thermal correction to Gibbs Free Energy 0.268860 Eh
Sum of electronic and zero-point Energies -1594.761676 Eh
Sum of electronic and thermal Energies -1594.741129 Eh
Sum of electronic and thermal Enthalpies -1594.740185 Eh
Sum of electronic and thermal Free Energies -1594.816582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6777 1.2119 -0.3549 3.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2904 -139.3831 -122.6507 -8.7722 3.5413 -4.3470

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