GENERAL INFO

Title: 000299502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl2O2
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: -1726.67874794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1441 0.1010 -0.0001 0.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1260 -122.0152 -138.5687 -0.5009 3.0116 2.2237

JOB |

Energies

Energy Value Units
SCF Done: -1726.67867585 Eh
Zero-point correction 0.281560 Eh
Thermal correction to Energy 0.302432 Eh
Thermal correction to Enthalpy 0.303376 Eh
Thermal correction to Gibbs Free Energy 0.229290 Eh
Sum of electronic and zero-point Energies -1726.397115 Eh
Sum of electronic and thermal Energies -1726.376244 Eh
Sum of electronic and thermal Enthalpies -1726.375300 Eh
Sum of electronic and thermal Free Energies -1726.449386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1462 -0.0973 0.0175 0.1764

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1718 -123.5862 -136.9711 -1.0836 -3.0437 -5.2823

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