GENERAL INFO

Title: 000193989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 Cl 2 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1913.37264385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8831 4.4755 -0.8530 6.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6580 -161.4126 -166.3753 11.0249 8.9561 -6.9788

JOB |

Energies

Energy Value Units
SCF Done: -1913.37264304 Eh
Zero-point correction 0.326080 Eh
Thermal correction to Energy 0.350504 Eh
Thermal correction to Enthalpy 0.351448 Eh
Thermal correction to Gibbs Free Energy 0.267893 Eh
Sum of electronic and zero-point Energies -1913.046563 Eh
Sum of electronic and thermal Energies -1913.022139 Eh
Sum of electronic and thermal Enthalpies -1913.021195 Eh
Sum of electronic and thermal Free Energies -1913.104750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7305 4.0448 2.4221 6.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4279 -167.9842 -159.7433 -13.3988 4.8613 7.9579

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