GENERAL INFO

Title: 000261078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClO3
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: -1340.11312873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9684 3.7732 -2.3893 4.5699

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6235 -126.2854 -133.2567 -16.4709 -4.1703 1.5805

JOB |

Energies

Energy Value Units
SCF Done: -1340.11308117 Eh
Zero-point correction 0.251830 Eh
Thermal correction to Energy 0.269745 Eh
Thermal correction to Enthalpy 0.270690 Eh
Thermal correction to Gibbs Free Energy 0.202979 Eh
Sum of electronic and zero-point Energies -1339.861251 Eh
Sum of electronic and thermal Energies -1339.843336 Eh
Sum of electronic and thermal Enthalpies -1339.842392 Eh
Sum of electronic and thermal Free Energies -1339.910102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5294 -2.3311 3.6204 4.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0623 -118.4522 -132.8267 17.5941 -0.9227 -2.4269

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