GENERAL INFO

Title: 000040752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -2266.03410626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3317 1.8636 1.2173 4.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0839 -156.3577 -167.8736 -1.0173 2.0867 8.0805

JOB |

Energies

Energy Value Units
SCF Done: -2266.03403547 Eh
Zero-point correction 0.364783 Eh
Thermal correction to Energy 0.390331 Eh
Thermal correction to Enthalpy 0.391276 Eh
Thermal correction to Gibbs Free Energy 0.307089 Eh
Sum of electronic and zero-point Energies -2265.669253 Eh
Sum of electronic and thermal Energies -2265.643704 Eh
Sum of electronic and thermal Enthalpies -2265.642760 Eh
Sum of electronic and thermal Free Energies -2265.726947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4888 -0.9486 -1.7265 4.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9586 -161.0293 -163.3178 1.2465 -1.4677 10.6468

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