GENERAL INFO

Title: 000239422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClO
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: -1189.86405471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3325 1.6188 0.0001 1.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6151 -110.5081 -122.0836 18.9107 -0.0120 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -1189.86405685 Eh
Zero-point correction 0.246161 Eh
Thermal correction to Energy 0.262157 Eh
Thermal correction to Enthalpy 0.263101 Eh
Thermal correction to Gibbs Free Energy 0.201987 Eh
Sum of electronic and zero-point Energies -1189.617896 Eh
Sum of electronic and thermal Energies -1189.601900 Eh
Sum of electronic and thermal Enthalpies -1189.600956 Eh
Sum of electronic and thermal Free Energies -1189.662070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1728 -1.6433 0.0020 1.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2459 -107.2704 -122.0834 18.7851 -0.0067 0.0056

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