GENERAL INFO

Title: 000292881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClO3
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: -1341.28030024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4712 -3.1401 -0.2058 7.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8788 -112.3674 -134.4795 4.4455 -0.9673 2.7405

JOB |

Energies

Energy Value Units
SCF Done: -1341.28032673 Eh
Zero-point correction 0.273767 Eh
Thermal correction to Energy 0.293818 Eh
Thermal correction to Enthalpy 0.294762 Eh
Thermal correction to Gibbs Free Energy 0.221305 Eh
Sum of electronic and zero-point Energies -1341.006559 Eh
Sum of electronic and thermal Energies -1340.986509 Eh
Sum of electronic and thermal Enthalpies -1340.985565 Eh
Sum of electronic and thermal Free Energies -1341.059022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2295 -3.6002 0.0195 7.1950

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8790 -112.1604 -134.9018 4.6477 -0.2799 -0.0800

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