GENERAL INFO

Title: 000214769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21Cl3O2
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: -2265.79408221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2046 4.1196 -1.1489 4.4432

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4511 -163.4610 -157.1214 -5.0820 -5.2523 -11.8212

JOB |

Energies

Energy Value Units
SCF Done: -2265.79407792 Eh
Zero-point correction 0.351402 Eh
Thermal correction to Energy 0.376654 Eh
Thermal correction to Enthalpy 0.377598 Eh
Thermal correction to Gibbs Free Energy 0.292974 Eh
Sum of electronic and zero-point Energies -2265.442676 Eh
Sum of electronic and thermal Energies -2265.417424 Eh
Sum of electronic and thermal Enthalpies -2265.416480 Eh
Sum of electronic and thermal Free Energies -2265.501104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3989 -3.9894 1.3692 4.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3679 -162.1998 -156.2993 5.0929 5.0225 -11.1603

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