GENERAL INFO

Title: 000093478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65140
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: -3753.38509281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5876 0.0051 1.6138 1.7174

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5396 -163.7923 -161.3553 -0.0311 -9.9712 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -3753.38505282 Eh
Zero-point correction 0.113915 Eh
Thermal correction to Energy 0.133326 Eh
Thermal correction to Enthalpy 0.134270 Eh
Thermal correction to Gibbs Free Energy 0.061578 Eh
Sum of electronic and zero-point Energies -3753.271138 Eh
Sum of electronic and thermal Energies -3753.251727 Eh
Sum of electronic and thermal Enthalpies -3753.250783 Eh
Sum of electronic and thermal Free Energies -3753.323475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6710 -0.0001 -1.5808 1.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8454 -163.7934 -159.6618 -0.0002 9.8834 -0.0002

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