GENERAL INFO

Title: 000094429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 Cl 6 O 3
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: -3099.39714943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4601 -0.0001 0.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3090 -111.9135 -106.1039 -0.0001 -0.0175 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -3099.39714950 Eh
Zero-point correction 0.032721 Eh
Thermal correction to Energy 0.046475 Eh
Thermal correction to Enthalpy 0.047419 Eh
Thermal correction to Gibbs Free Energy -0.011132 Eh
Sum of electronic and zero-point Energies -3099.364428 Eh
Sum of electronic and thermal Energies -3099.350675 Eh
Sum of electronic and thermal Enthalpies -3099.349731 Eh
Sum of electronic and thermal Free Energies -3099.408281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4601 -0.0001 0.4601

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3091 -111.9087 -106.1038 0.0000 -0.0130 -0.0008

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