GENERAL INFO

Title: 000080323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 6 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: -2950.31296756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1982 -0.5548 1.5018 1.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9382 -97.5721 -96.5020 -3.0258 0.3966 -2.3888

JOB |

Energies

Energy Value Units
SCF Done: -2950.31295852 Eh
Zero-point correction 0.048319 Eh
Thermal correction to Energy 0.060462 Eh
Thermal correction to Enthalpy 0.061406 Eh
Thermal correction to Gibbs Free Energy 0.008175 Eh
Sum of electronic and zero-point Energies -2950.264639 Eh
Sum of electronic and thermal Energies -2950.252497 Eh
Sum of electronic and thermal Enthalpies -2950.251552 Eh
Sum of electronic and thermal Free Energies -2950.304784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2424 -0.3911 -1.5175 1.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1810 -97.8666 -95.7359 2.8842 1.0933 2.2777

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