GENERAL INFO

Title: 000212012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18Cl2O
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: -1652.79549156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4389 2.8264 -0.5153 5.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6726 -119.9516 -134.0191 -4.7329 5.1223 6.2589

JOB |

Energies

Energy Value Units
SCF Done: -1652.79558804 Eh
Zero-point correction 0.300726 Eh
Thermal correction to Energy 0.320730 Eh
Thermal correction to Enthalpy 0.321674 Eh
Thermal correction to Gibbs Free Energy 0.250522 Eh
Sum of electronic and zero-point Energies -1652.494862 Eh
Sum of electronic and thermal Energies -1652.474858 Eh
Sum of electronic and thermal Enthalpies -1652.473914 Eh
Sum of electronic and thermal Free Energies -1652.545066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7226 2.3670 0.2245 5.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0598 -119.2510 -131.9544 -1.2772 3.8268 6.2354

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