GENERAL INFO

Title: 000092385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60039
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: -3753.38564621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6354 -0.0733 2.3307 2.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9924 -164.6463 -159.5001 -0.2019 -3.2269 -3.4588

JOB |

Energies

Energy Value Units
SCF Done: -3753.38569565 Eh
Zero-point correction 0.113918 Eh
Thermal correction to Energy 0.133347 Eh
Thermal correction to Enthalpy 0.134291 Eh
Thermal correction to Gibbs Free Energy 0.061583 Eh
Sum of electronic and zero-point Energies -3753.271778 Eh
Sum of electronic and thermal Energies -3753.252348 Eh
Sum of electronic and thermal Enthalpies -3753.251404 Eh
Sum of electronic and thermal Free Energies -3753.324113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6293 1.6044 -1.6945 2.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8647 -165.0472 -158.1446 2.6998 -2.3471 -3.0844

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