GENERAL INFO

Title: 000232689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5Cl7
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: -3527.21343359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8449 -1.1808 -1.7622 2.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9564 -137.5134 -130.7337 -3.0473 -2.3365 -0.3590

JOB |

Energies

Energy Value Units
SCF Done: -3527.21350703 Eh
Zero-point correction 0.110051 Eh
Thermal correction to Energy 0.126050 Eh
Thermal correction to Enthalpy 0.126995 Eh
Thermal correction to Gibbs Free Energy 0.066011 Eh
Sum of electronic and zero-point Energies -3527.103456 Eh
Sum of electronic and thermal Energies -3527.087457 Eh
Sum of electronic and thermal Enthalpies -3527.086512 Eh
Sum of electronic and thermal Free Energies -3527.147496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5215 -0.6177 2.1354 2.2833

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2571 -135.5646 -130.7112 1.1197 -3.0608 1.4910

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