GENERAL INFO

Title: 000212011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124238
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: -1652.79812381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4975 0.7913 1.5995 3.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5366 -125.4366 -131.6780 4.2015 -3.8286 0.1471

JOB |

Energies

Energy Value Units
SCF Done: -1652.79811443 Eh
Zero-point correction 0.300251 Eh
Thermal correction to Energy 0.320402 Eh
Thermal correction to Enthalpy 0.321346 Eh
Thermal correction to Gibbs Free Energy 0.249308 Eh
Sum of electronic and zero-point Energies -1652.497863 Eh
Sum of electronic and thermal Energies -1652.477713 Eh
Sum of electronic and thermal Enthalpies -1652.476768 Eh
Sum of electronic and thermal Free Energies -1652.548807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7867 -0.2872 -1.2528 3.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5925 -127.7276 -130.5117 -5.2532 3.7894 0.3696

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