GENERAL INFO

Title: 000284643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11ClO2
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: -1263.77451708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4705 4.0384 1.7737 5.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3564 -115.9432 -126.5329 2.6183 1.5017 5.0871

JOB |

Energies

Energy Value Units
SCF Done: -1263.77455055 Eh
Zero-point correction 0.227079 Eh
Thermal correction to Energy 0.243325 Eh
Thermal correction to Enthalpy 0.244270 Eh
Thermal correction to Gibbs Free Energy 0.181311 Eh
Sum of electronic and zero-point Energies -1263.547472 Eh
Sum of electronic and thermal Energies -1263.531225 Eh
Sum of electronic and thermal Enthalpies -1263.530281 Eh
Sum of electronic and thermal Free Energies -1263.593239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4131 4.4426 -0.0006 5.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0625 -113.1419 -128.5678 0.7086 0.0198 0.0238

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