GENERAL INFO

Title: 000219369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Cl2O
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: -1649.17968081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 -6.2503 2.8688 6.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3557 -129.7750 -135.6911 0.0034 -0.0593 -3.0266

JOB |

Energies

Energy Value Units
SCF Done: -1649.17969599 Eh
Zero-point correction 0.234107 Eh
Thermal correction to Energy 0.252242 Eh
Thermal correction to Enthalpy 0.253187 Eh
Thermal correction to Gibbs Free Energy 0.183716 Eh
Sum of electronic and zero-point Energies -1648.945589 Eh
Sum of electronic and thermal Energies -1648.927454 Eh
Sum of electronic and thermal Enthalpies -1648.926509 Eh
Sum of electronic and thermal Free Energies -1648.995980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.8769 -0.0600 6.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3478 -123.4371 -136.9608 0.0000 0.0103 0.1367

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