GENERAL INFO

Title: 000135600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Cl 1 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: -1868.30323680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4926 9.6685 -0.4325 9.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3807 -188.9845 -165.6171 36.6912 16.2435 -3.9453

JOB |

Energies

Energy Value Units
SCF Done: -1868.30321598 Eh
Zero-point correction 0.311966 Eh
Thermal correction to Energy 0.337831 Eh
Thermal correction to Enthalpy 0.338775 Eh
Thermal correction to Gibbs Free Energy 0.252634 Eh
Sum of electronic and zero-point Energies -1867.991250 Eh
Sum of electronic and thermal Energies -1867.965385 Eh
Sum of electronic and thermal Enthalpies -1867.964441 Eh
Sum of electronic and thermal Free Energies -1868.050582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0305 9.5886 0.9501 9.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7608 -193.7548 -163.4416 -38.8718 14.4112 1.3844

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