GENERAL INFO

Title: 000001481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/870
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: -2226.78300199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4058 0.1401 -2.0773 4.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5229 -160.7372 -154.8937 1.0866 3.3238 7.6118

JOB |

Energies

Energy Value Units
SCF Done: -2226.78289366 Eh
Zero-point correction 0.336604 Eh
Thermal correction to Energy 0.361097 Eh
Thermal correction to Enthalpy 0.362041 Eh
Thermal correction to Gibbs Free Energy 0.278133 Eh
Sum of electronic and zero-point Energies -2226.446290 Eh
Sum of electronic and thermal Energies -2226.421797 Eh
Sum of electronic and thermal Enthalpies -2226.420853 Eh
Sum of electronic and thermal Free Energies -2226.504760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4241 0.6728 -1.9290 4.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1260 -162.7917 -153.2370 0.4580 4.7369 6.6763

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