GENERAL INFO

Title: 000040326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 2 O 3
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: -1956.44515737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5742 -2.0558 -0.8643 3.4059

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7524 -156.3941 -173.3330 0.9145 2.4013 14.4169

JOB |

Energies

Energy Value Units
SCF Done: -1956.44504476 Eh
Zero-point correction 0.352613 Eh
Thermal correction to Energy 0.378291 Eh
Thermal correction to Enthalpy 0.379235 Eh
Thermal correction to Gibbs Free Energy 0.291809 Eh
Sum of electronic and zero-point Energies -1956.092432 Eh
Sum of electronic and thermal Energies -1956.066754 Eh
Sum of electronic and thermal Enthalpies -1956.065810 Eh
Sum of electronic and thermal Free Energies -1956.153236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7161 -2.0155 0.4001 3.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8845 -156.5233 -170.6392 2.3828 7.0489 -14.4618

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