GENERAL INFO

Title: 000019949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 2 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1669.34065790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8551 -5.3636 2.7447 13.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1760 -116.4168 -114.6703 24.2586 -1.2691 3.5523

JOB |

Energies

Energy Value Units
SCF Done: -1669.34066177 Eh
Zero-point correction 0.318306 Eh
Thermal correction to Energy 0.338595 Eh
Thermal correction to Enthalpy 0.339539 Eh
Thermal correction to Gibbs Free Energy 0.266894 Eh
Sum of electronic and zero-point Energies -1669.022355 Eh
Sum of electronic and thermal Energies -1669.002067 Eh
Sum of electronic and thermal Enthalpies -1669.001123 Eh
Sum of electronic and thermal Free Energies -1669.073768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8453 4.8521 -4.8157 13.6765

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5256 -111.2717 -115.3380 -25.6376 11.1924 1.2304

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