GENERAL INFO

Title: 000053565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 O 4
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: -1377.20975295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8978 -0.5249 4.2699 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2727 -129.5554 -131.4770 -1.9591 -11.0580 1.1702

JOB |

Energies

Energy Value Units
SCF Done: -1377.20970662 Eh
Zero-point correction 0.249614 Eh
Thermal correction to Energy 0.269325 Eh
Thermal correction to Enthalpy 0.270269 Eh
Thermal correction to Gibbs Free Energy 0.197979 Eh
Sum of electronic and zero-point Energies -1376.960093 Eh
Sum of electronic and thermal Energies -1376.940382 Eh
Sum of electronic and thermal Enthalpies -1376.939438 Eh
Sum of electronic and thermal Free Energies -1377.011728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5773 -4.4863 0.3677 5.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2871 -130.3635 -129.4719 -13.5054 -1.6238 0.4378

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