GENERAL INFO

Title: 000187886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Cl 4 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: -2509.07175770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4456 -1.7855 1.9398 2.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7456 -146.8193 -140.1463 -2.8900 -4.8325 -7.1649

JOB |

Energies

Energy Value Units
SCF Done: -2509.07173404 Eh
Zero-point correction 0.215686 Eh
Thermal correction to Energy 0.235293 Eh
Thermal correction to Enthalpy 0.236237 Eh
Thermal correction to Gibbs Free Energy 0.164889 Eh
Sum of electronic and zero-point Energies -2508.856048 Eh
Sum of electronic and thermal Energies -2508.836441 Eh
Sum of electronic and thermal Enthalpies -2508.835497 Eh
Sum of electronic and thermal Free Energies -2508.906845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4629 1.6825 -2.0258 2.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5557 -146.7920 -139.5536 2.9724 4.7027 -7.3628

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