GENERAL INFO

Title: 000093480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7 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: -3753.38930066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1718 -0.3470 -0.4739 0.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2449 -164.6423 -161.9329 0.0649 -2.4242 1.2983

JOB |

Energies

Energy Value Units
SCF Done: -3753.38928173 Eh
Zero-point correction 0.113922 Eh
Thermal correction to Energy 0.133338 Eh
Thermal correction to Enthalpy 0.134282 Eh
Thermal correction to Gibbs Free Energy 0.061765 Eh
Sum of electronic and zero-point Energies -3753.275359 Eh
Sum of electronic and thermal Energies -3753.255944 Eh
Sum of electronic and thermal Enthalpies -3753.255000 Eh
Sum of electronic and thermal Free Energies -3753.327517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1736 -0.0034 -0.5866 0.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3589 -164.8233 -161.6281 1.1535 1.8516 1.0376

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