GENERAL INFO

Title: 000160701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -2453.79127282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0135 -0.3835 0.5351 1.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4915 -147.7382 -126.9935 0.9343 -0.5785 -1.7207

JOB |

Energies

Energy Value Units
SCF Done: -2453.79126334 Eh
Zero-point correction 0.199041 Eh
Thermal correction to Energy 0.216983 Eh
Thermal correction to Enthalpy 0.217927 Eh
Thermal correction to Gibbs Free Energy 0.150583 Eh
Sum of electronic and zero-point Energies -2453.592222 Eh
Sum of electronic and thermal Energies -2453.574280 Eh
Sum of electronic and thermal Enthalpies -2453.573336 Eh
Sum of electronic and thermal Free Energies -2453.640680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0363 0.3508 -0.5143 1.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3026 -147.8619 -127.1923 -0.4566 2.3251 1.1477

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