GENERAL INFO

Title: 000269571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15ClO6
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: -1680.83734059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9092 3.4094 0.5430 3.9452

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3117 -158.1437 -156.2689 -4.7452 -4.6620 -1.9868

JOB |

Energies

Energy Value Units
SCF Done: -1680.83736031 Eh
Zero-point correction 0.303713 Eh
Thermal correction to Energy 0.327902 Eh
Thermal correction to Enthalpy 0.328847 Eh
Thermal correction to Gibbs Free Energy 0.242722 Eh
Sum of electronic and zero-point Energies -1680.533648 Eh
Sum of electronic and thermal Energies -1680.509458 Eh
Sum of electronic and thermal Enthalpies -1680.508514 Eh
Sum of electronic and thermal Free Energies -1680.594638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9367 3.1400 -1.3970 3.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3767 -156.9700 -156.7329 3.0473 -6.2089 1.5586

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