GENERAL INFO

Title: 000040754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27877
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: -2266.04433606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7899 -2.1652 1.7982 4.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2148 -160.6218 -158.4115 -8.3563 -3.8592 -5.2939

JOB |

Energies

Energy Value Units
SCF Done: -2266.04430652 Eh
Zero-point correction 0.364218 Eh
Thermal correction to Energy 0.390135 Eh
Thermal correction to Enthalpy 0.391080 Eh
Thermal correction to Gibbs Free Energy 0.305184 Eh
Sum of electronic and zero-point Energies -2265.680089 Eh
Sum of electronic and thermal Energies -2265.654171 Eh
Sum of electronic and thermal Enthalpies -2265.653227 Eh
Sum of electronic and thermal Free Energies -2265.739122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1668 3.0636 1.6934 4.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0025 -154.6046 -159.7779 -8.5518 5.9628 4.6609

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