GENERAL INFO

Title: 000247331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2O
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: -1613.52672652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7545 -1.8721 2.5058 3.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3644 -119.3610 -120.7864 9.0123 8.4894 1.8924

JOB |

Energies

Energy Value Units
SCF Done: -1613.52684805 Eh
Zero-point correction 0.272917 Eh
Thermal correction to Energy 0.291379 Eh
Thermal correction to Enthalpy 0.292323 Eh
Thermal correction to Gibbs Free Energy 0.226187 Eh
Sum of electronic and zero-point Energies -1613.253931 Eh
Sum of electronic and thermal Energies -1613.235469 Eh
Sum of electronic and thermal Enthalpies -1613.234525 Eh
Sum of electronic and thermal Free Energies -1613.300661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8600 2.3558 -1.9624 3.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7922 -119.1945 -118.6378 -4.6145 -10.7266 2.3181

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