GENERAL INFO

Title: 000239135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13ClO4
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: -1529.44148050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1072 -0.7186 -2.0554 3.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9032 -156.0710 -154.3332 1.5222 22.4987 -16.0255

JOB |

Energies

Energy Value Units
SCF Done: -1529.44148393 Eh
Zero-point correction 0.273938 Eh
Thermal correction to Energy 0.294778 Eh
Thermal correction to Enthalpy 0.295722 Eh
Thermal correction to Gibbs Free Energy 0.223583 Eh
Sum of electronic and zero-point Energies -1529.167546 Eh
Sum of electronic and thermal Energies -1529.146706 Eh
Sum of electronic and thermal Enthalpies -1529.145762 Eh
Sum of electronic and thermal Free Energies -1529.217901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5963 1.7569 1.8832 3.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0794 -124.9429 -149.4106 -7.0725 22.6904 -17.1391

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