GENERAL INFO

Title: 000244241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152533
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: -1340.11319454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9293 -2.0035 0.2304 2.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0248 -125.4716 -133.7144 -5.4804 -9.7798 -6.2810

JOB |

Energies

Energy Value Units
SCF Done: -1340.11316653 Eh
Zero-point correction 0.250330 Eh
Thermal correction to Energy 0.269931 Eh
Thermal correction to Enthalpy 0.270875 Eh
Thermal correction to Gibbs Free Energy 0.197759 Eh
Sum of electronic and zero-point Energies -1339.862837 Eh
Sum of electronic and thermal Energies -1339.843235 Eh
Sum of electronic and thermal Enthalpies -1339.842291 Eh
Sum of electronic and thermal Free Energies -1339.915407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6469 1.9791 0.7716 2.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3061 -127.3929 -131.2831 -9.0831 7.8052 7.0932

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