GENERAL INFO

Title: 000042667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 1 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: -1340.11741247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5537 -2.1622 -2.0264 3.9119

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4499 -131.0628 -124.7186 -5.3347 9.8833 0.6823

JOB |

Energies

Energy Value Units
SCF Done: -1340.11742430 Eh
Zero-point correction 0.251533 Eh
Thermal correction to Energy 0.270491 Eh
Thermal correction to Enthalpy 0.271435 Eh
Thermal correction to Gibbs Free Energy 0.200954 Eh
Sum of electronic and zero-point Energies -1339.865891 Eh
Sum of electronic and thermal Energies -1339.846933 Eh
Sum of electronic and thermal Enthalpies -1339.845989 Eh
Sum of electronic and thermal Free Energies -1339.916471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5776 -0.8339 2.8219 3.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3838 -129.0587 -125.7118 10.9204 6.0588 2.2361

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