GENERAL INFO

Title: 000096451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 15 Cl 1 O 3
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: -1569.64979407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1523 4.6682 -1.1073 4.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2767 -152.5264 -164.0474 -24.5284 -5.3429 -7.4531

JOB |

Energies

Energy Value Units
SCF Done: -1569.64989049 Eh
Zero-point correction 0.309632 Eh
Thermal correction to Energy 0.332461 Eh
Thermal correction to Enthalpy 0.333406 Eh
Thermal correction to Gibbs Free Energy 0.254783 Eh
Sum of electronic and zero-point Energies -1569.340258 Eh
Sum of electronic and thermal Energies -1569.317429 Eh
Sum of electronic and thermal Enthalpies -1569.316485 Eh
Sum of electronic and thermal Free Energies -1569.395107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9384 3.5559 1.7514 4.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3490 -182.0990 -161.1321 0.2942 -1.2695 4.1515

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