GENERAL INFO

Title: 000005033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 Cl 1 O 6
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: -1605.91954717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2863 2.7872 0.6849 2.8844

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8965 -130.9348 -164.8108 -8.8180 -13.3755 -10.9526

JOB |

Energies

Energy Value Units
SCF Done: -1605.91955461 Eh
Zero-point correction 0.312200 Eh
Thermal correction to Energy 0.336168 Eh
Thermal correction to Enthalpy 0.337112 Eh
Thermal correction to Gibbs Free Energy 0.259187 Eh
Sum of electronic and zero-point Energies -1605.607354 Eh
Sum of electronic and thermal Energies -1605.583387 Eh
Sum of electronic and thermal Enthalpies -1605.582443 Eh
Sum of electronic and thermal Free Energies -1605.660367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8306 2.6390 0.8166 2.8847

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3436 -127.1362 -166.6904 -3.6229 -14.7680 -6.8845

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