GENERAL INFO

Title: 000091566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 5 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: -2913.14250199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1102 1.6542 -1.3363 2.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9279 -147.5759 -146.5522 11.3299 -4.2323 -1.8849

JOB |

Energies

Energy Value Units
SCF Done: -2913.14257340 Eh
Zero-point correction 0.188501 Eh
Thermal correction to Energy 0.207646 Eh
Thermal correction to Enthalpy 0.208590 Eh
Thermal correction to Gibbs Free Energy 0.140038 Eh
Sum of electronic and zero-point Energies -2912.954073 Eh
Sum of electronic and thermal Energies -2912.934928 Eh
Sum of electronic and thermal Enthalpies -2912.933983 Eh
Sum of electronic and thermal Free Energies -2913.002535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5341 -1.5461 1.3638 2.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0804 -143.2656 -145.3157 -8.6117 2.7087 -4.2581

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