GENERAL INFO

Title: 000054846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 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: -2908.58294179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6935 0.4174 0.0006 1.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4164 -150.3783 -143.4487 -6.2240 0.0019 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2908.58297715 Eh
Zero-point correction 0.115391 Eh
Thermal correction to Energy 0.132206 Eh
Thermal correction to Enthalpy 0.133150 Eh
Thermal correction to Gibbs Free Energy 0.068852 Eh
Sum of electronic and zero-point Energies -2908.467587 Eh
Sum of electronic and thermal Energies -2908.450771 Eh
Sum of electronic and thermal Enthalpies -2908.449827 Eh
Sum of electronic and thermal Free Energies -2908.514125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7294 0.2230 0.0006 1.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3775 -148.6642 -143.4498 -8.6785 0.0021 -0.0001

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