GENERAL INFO

Title: 000153736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 3 O 9
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: -2787.03925963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0432 -5.7910 -5.5016 7.9878

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.2948 -184.0986 -195.6598 -27.3283 -14.6208 -2.0313

JOB |

Energies

Energy Value Units
SCF Done: -2787.03927981 Eh
Zero-point correction 0.291564 Eh
Thermal correction to Energy 0.319979 Eh
Thermal correction to Enthalpy 0.320923 Eh
Thermal correction to Gibbs Free Energy 0.228036 Eh
Sum of electronic and zero-point Energies -2786.747716 Eh
Sum of electronic and thermal Energies -2786.719301 Eh
Sum of electronic and thermal Enthalpies -2786.718357 Eh
Sum of electronic and thermal Free Energies -2786.811244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2265 -4.6685 6.4782 7.9883

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6230 -180.3379 -197.2141 17.5468 -24.7524 -0.8316

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