GENERAL INFO

Title: 000210559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 Cl 3 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: -2305.06594229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7462 -0.9140 -3.8882 4.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3151 -176.3540 -158.7522 -6.6214 -0.2066 -9.3829

JOB |

Energies

Energy Value Units
SCF Done: -2305.06592766 Eh
Zero-point correction 0.377366 Eh
Thermal correction to Energy 0.402798 Eh
Thermal correction to Enthalpy 0.403742 Eh
Thermal correction to Gibbs Free Energy 0.321528 Eh
Sum of electronic and zero-point Energies -2304.688562 Eh
Sum of electronic and thermal Energies -2304.663130 Eh
Sum of electronic and thermal Enthalpies -2304.662186 Eh
Sum of electronic and thermal Free Energies -2304.744400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7588 -1.3526 3.7552 4.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6364 -177.6921 -155.5944 5.1391 0.9415 5.4588

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