GENERAL INFO

Title: 000092662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 2 O 6
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: -1986.89339502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0444 -6.6719 1.9960 6.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9009 -148.2284 -153.9281 7.4491 24.6117 -2.1530

JOB |

Energies

Energy Value Units
SCF Done: -1986.89339398 Eh
Zero-point correction 0.249875 Eh
Thermal correction to Energy 0.272359 Eh
Thermal correction to Enthalpy 0.273303 Eh
Thermal correction to Gibbs Free Energy 0.193562 Eh
Sum of electronic and zero-point Energies -1986.643519 Eh
Sum of electronic and thermal Energies -1986.621035 Eh
Sum of electronic and thermal Enthalpies -1986.620091 Eh
Sum of electronic and thermal Free Energies -1986.699832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0109 -0.1067 6.9635 6.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1645 -152.3778 -146.0428 25.6437 0.3710 -0.0958

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