GENERAL INFO

Title: 000288128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21ClO5
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: -1647.45312971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2213 -3.8863 -0.1301 5.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0314 -136.9860 -166.3163 -15.4468 -2.1215 -1.1783

JOB |

Energies

Energy Value Units
SCF Done: -1647.45296781 Eh
Zero-point correction 0.372831 Eh
Thermal correction to Energy 0.397404 Eh
Thermal correction to Enthalpy 0.398348 Eh
Thermal correction to Gibbs Free Energy 0.312521 Eh
Sum of electronic and zero-point Energies -1647.080137 Eh
Sum of electronic and thermal Energies -1647.055564 Eh
Sum of electronic and thermal Enthalpies -1647.054619 Eh
Sum of electronic and thermal Free Energies -1647.140447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6812 -5.0653 -0.3159 5.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0652 -161.5008 -165.0568 -7.5896 -4.9504 3.0577

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