GENERAL INFO

Title: 000184916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Cl 4 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: -2452.59481493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5408 0.0209 -2.2055 2.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9633 -139.7361 -133.1081 5.1062 -14.8982 -0.8905

JOB |

Energies

Energy Value Units
SCF Done: -2452.59482331 Eh
Zero-point correction 0.175966 Eh
Thermal correction to Energy 0.193907 Eh
Thermal correction to Enthalpy 0.194851 Eh
Thermal correction to Gibbs Free Energy 0.127761 Eh
Sum of electronic and zero-point Energies -2452.418857 Eh
Sum of electronic and thermal Energies -2452.400917 Eh
Sum of electronic and thermal Enthalpies -2452.399972 Eh
Sum of electronic and thermal Free Energies -2452.467062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5583 -1.0025 1.9598 2.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9380 -137.8668 -135.6074 -11.9188 12.6750 -2.8387

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