GENERAL INFO

Title: 000074339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 Cl 1 O 2
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: -1420.76057500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3190 0.7584 -2.1911 2.6675

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3957 -122.4270 -156.0923 0.9699 -13.2589 -7.2137

JOB |

Energies

Energy Value Units
SCF Done: -1420.76063182 Eh
Zero-point correction 0.339492 Eh
Thermal correction to Energy 0.361185 Eh
Thermal correction to Enthalpy 0.362129 Eh
Thermal correction to Gibbs Free Energy 0.283758 Eh
Sum of electronic and zero-point Energies -1420.421140 Eh
Sum of electronic and thermal Energies -1420.399447 Eh
Sum of electronic and thermal Enthalpies -1420.398503 Eh
Sum of electronic and thermal Free Energies -1420.476874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6774 -0.5791 -1.9913 2.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4993 -122.1826 -154.4305 -5.3678 11.2732 7.1836

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