GENERAL INFO

Title: 000222227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130096
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: -1335.59186295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7281 2.2392 0.5921 2.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2188 -131.3725 -122.2281 15.9466 3.2416 -2.1640

JOB |

Energies

Energy Value Units
SCF Done: -1335.59192419 Eh
Zero-point correction 0.179781 Eh
Thermal correction to Energy 0.195550 Eh
Thermal correction to Enthalpy 0.196495 Eh
Thermal correction to Gibbs Free Energy 0.134700 Eh
Sum of electronic and zero-point Energies -1335.412143 Eh
Sum of electronic and thermal Energies -1335.396374 Eh
Sum of electronic and thermal Enthalpies -1335.395430 Eh
Sum of electronic and thermal Free Energies -1335.457224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8211 2.1503 -0.6407 2.8898

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8674 -128.9824 -122.4173 -16.9794 2.8715 2.3355

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