GENERAL INFO

Title: 000235575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H7ClO4
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: -1335.59022388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4912 0.9047 -1.4864 2.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4622 -125.4678 -124.9556 -14.0277 -5.6333 -6.8597

JOB |

Energies

Energy Value Units
SCF Done: -1335.59016456 Eh
Zero-point correction 0.179258 Eh
Thermal correction to Energy 0.195153 Eh
Thermal correction to Enthalpy 0.196098 Eh
Thermal correction to Gibbs Free Energy 0.134409 Eh
Sum of electronic and zero-point Energies -1335.410907 Eh
Sum of electronic and thermal Energies -1335.395011 Eh
Sum of electronic and thermal Enthalpies -1335.394067 Eh
Sum of electronic and thermal Free Energies -1335.455755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5932 -0.7400 1.4715 2.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2487 -127.8299 -125.0514 10.7926 4.8679 -7.7530

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