GENERAL INFO

Title: 000102854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 6 O 2
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: -3334.65740965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2243 0.0002 -3.5738 5.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1972 -156.1332 -147.8572 -0.0002 6.0574 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -3334.65742672 Eh
Zero-point correction 0.191309 Eh
Thermal correction to Energy 0.210298 Eh
Thermal correction to Enthalpy 0.211242 Eh
Thermal correction to Gibbs Free Energy 0.144378 Eh
Sum of electronic and zero-point Energies -3334.466118 Eh
Sum of electronic and thermal Energies -3334.447129 Eh
Sum of electronic and thermal Enthalpies -3334.446184 Eh
Sum of electronic and thermal Free Energies -3334.513048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7668 0.0000 -4.0515 5.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8722 -156.1367 -145.2906 0.0001 -7.6147 0.0000

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