GENERAL INFO

Title: 000146838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 2 O 8
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: -2175.19077658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8814 0.6080 -1.9204 2.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5884 -139.1277 -165.5561 1.0594 -4.1764 3.8766

JOB |

Energies

Energy Value Units
SCF Done: -2175.19087174 Eh
Zero-point correction 0.260038 Eh
Thermal correction to Energy 0.286655 Eh
Thermal correction to Enthalpy 0.287599 Eh
Thermal correction to Gibbs Free Energy 0.201985 Eh
Sum of electronic and zero-point Energies -2174.930833 Eh
Sum of electronic and thermal Energies -2174.904217 Eh
Sum of electronic and thermal Enthalpies -2174.903273 Eh
Sum of electronic and thermal Free Energies -2174.988887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6712 0.5519 2.0198 2.1989

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0670 -139.3056 -166.6040 5.5359 -1.8325 -1.7165

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