GENERAL INFO

Title: 000082006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 Cl 10 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: -5319.84250171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0246 0.0000 0.3864 0.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5306 -211.9497 -219.3048 -0.0001 -0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -5319.84250171 Eh
Zero-point correction 0.098229 Eh
Thermal correction to Energy 0.124579 Eh
Thermal correction to Enthalpy 0.125524 Eh
Thermal correction to Gibbs Free Energy 0.034257 Eh
Sum of electronic and zero-point Energies -5319.744273 Eh
Sum of electronic and thermal Energies -5319.717922 Eh
Sum of electronic and thermal Enthalpies -5319.716978 Eh
Sum of electronic and thermal Free Energies -5319.808245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0245 0.0000 0.3864 0.3872

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5307 -211.9497 -219.2488 0.0004 0.0047 0.0003

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