GENERAL INFO

Title: 000262688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Cl3O3
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: -2261.26797283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7759 -0.2658 2.6414 3.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0169 -159.7195 -151.4566 20.9160 17.2200 0.0432

JOB |

Energies

Energy Value Units
SCF Done: -2261.26790440 Eh
Zero-point correction 0.277138 Eh
Thermal correction to Energy 0.299993 Eh
Thermal correction to Enthalpy 0.300937 Eh
Thermal correction to Gibbs Free Energy 0.221305 Eh
Sum of electronic and zero-point Energies -2260.990766 Eh
Sum of electronic and thermal Energies -2260.967911 Eh
Sum of electronic and thermal Enthalpies -2260.966967 Eh
Sum of electronic and thermal Free Energies -2261.046599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3643 -2.1259 -1.9548 3.1941

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3644 -146.6869 -157.3119 -29.7901 3.9451 3.4329

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