GENERAL INFO

Title: 000020328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 Cl 5
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: -2838.02112685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2573 1.1746 2.9288 3.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2719 -150.3763 -137.0349 7.2595 1.6988 -0.3216

JOB |

Energies

Energy Value Units
SCF Done: -2838.02105784 Eh
Zero-point correction 0.185733 Eh
Thermal correction to Energy 0.203858 Eh
Thermal correction to Enthalpy 0.204802 Eh
Thermal correction to Gibbs Free Energy 0.136579 Eh
Sum of electronic and zero-point Energies -2837.835325 Eh
Sum of electronic and thermal Energies -2837.817200 Eh
Sum of electronic and thermal Enthalpies -2837.816256 Eh
Sum of electronic and thermal Free Energies -2837.884479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0183 -0.8873 3.0392 3.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5108 -148.6839 -135.5417 6.7297 -1.4088 0.0550

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