GENERAL INFO

Title: 000145698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 5 O 2
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: -3065.60905208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9892 -1.0901 1.7344 2.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8527 -166.0487 -157.3892 -1.5408 4.8117 -9.9273

JOB |

Energies

Energy Value Units
SCF Done: -3065.60894931 Eh
Zero-point correction 0.224487 Eh
Thermal correction to Energy 0.247495 Eh
Thermal correction to Enthalpy 0.248439 Eh
Thermal correction to Gibbs Free Energy 0.169804 Eh
Sum of electronic and zero-point Energies -3065.384462 Eh
Sum of electronic and thermal Energies -3065.361454 Eh
Sum of electronic and thermal Enthalpies -3065.360510 Eh
Sum of electronic and thermal Free Energies -3065.439145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1275 -0.6804 1.8544 2.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2021 -169.7299 -153.7431 -1.8472 7.2125 -7.1269

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