GENERAL INFO

Title: 000254790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9ClO4
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: -1260.64014537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7526 -0.3523 -0.6387 3.8229

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3457 -118.4479 -113.2153 -1.0730 -0.7023 -8.6259

JOB |

Energies

Energy Value Units
SCF Done: -1260.64015073 Eh
Zero-point correction 0.188614 Eh
Thermal correction to Energy 0.204047 Eh
Thermal correction to Enthalpy 0.204991 Eh
Thermal correction to Gibbs Free Energy 0.143222 Eh
Sum of electronic and zero-point Energies -1260.451537 Eh
Sum of electronic and thermal Energies -1260.436104 Eh
Sum of electronic and thermal Enthalpies -1260.435159 Eh
Sum of electronic and thermal Free Energies -1260.496928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8225 0.0203 -0.0924 3.8237

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1299 -124.0496 -106.5862 -4.4687 -2.4351 0.9403

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