GENERAL INFO

Title: 000050560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 3 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: -2226.77078079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5341 -1.8034 -1.2058 5.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1707 -163.3904 -154.2443 -3.3332 -4.1141 -4.9097

JOB |

Energies

Energy Value Units
SCF Done: -2226.77077919 Eh
Zero-point correction 0.337015 Eh
Thermal correction to Energy 0.360351 Eh
Thermal correction to Enthalpy 0.361295 Eh
Thermal correction to Gibbs Free Energy 0.282005 Eh
Sum of electronic and zero-point Energies -2226.433765 Eh
Sum of electronic and thermal Energies -2226.410428 Eh
Sum of electronic and thermal Enthalpies -2226.409484 Eh
Sum of electronic and thermal Free Energies -2226.488774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5188 -2.1990 -0.0720 5.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3060 -165.5646 -152.3530 -5.9585 -1.8365 1.6006

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