GENERAL INFO

Title: 000164790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 Cl 10 O 4
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: -5433.03371564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0005 -0.0002 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.0683 -221.8372 -233.8605 0.0001 2.4424 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5433.03372321 Eh
Zero-point correction 0.106663 Eh
Thermal correction to Energy 0.134284 Eh
Thermal correction to Enthalpy 0.135229 Eh
Thermal correction to Gibbs Free Energy 0.040864 Eh
Sum of electronic and zero-point Energies -5432.927060 Eh
Sum of electronic and thermal Energies -5432.899439 Eh
Sum of electronic and thermal Enthalpies -5432.898495 Eh
Sum of electronic and thermal Free Energies -5432.992860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0005 -0.0002 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1014 -221.8369 -233.8266 -0.0002 -2.5565 -0.0016

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