GENERAL INFO

Title: 000107874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1590.30196505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8981 0.3380 0.6609 3.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4767 -114.0807 -119.9844 -1.2725 0.2441 -3.7312

JOB |

Energies

Energy Value Units
SCF Done: -1590.30189740 Eh
Zero-point correction 0.234058 Eh
Thermal correction to Energy 0.251882 Eh
Thermal correction to Enthalpy 0.252826 Eh
Thermal correction to Gibbs Free Energy 0.185017 Eh
Sum of electronic and zero-point Energies -1590.067839 Eh
Sum of electronic and thermal Energies -1590.050016 Eh
Sum of electronic and thermal Enthalpies -1590.049071 Eh
Sum of electronic and thermal Free Energies -1590.116880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8432 -0.4847 0.8612 3.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5150 -113.0373 -121.3740 -0.1459 -0.0947 -2.2430

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