GENERAL INFO

Title: 000251245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155200
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: -1613.53687276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6445 2.9739 -1.2119 3.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7693 -125.3481 -119.9613 6.2416 0.8423 -0.9205

JOB |

Energies

Energy Value Units
SCF Done: -1613.53692579 Eh
Zero-point correction 0.273248 Eh
Thermal correction to Energy 0.291859 Eh
Thermal correction to Enthalpy 0.292803 Eh
Thermal correction to Gibbs Free Energy 0.222903 Eh
Sum of electronic and zero-point Energies -1613.263678 Eh
Sum of electronic and thermal Energies -1613.245067 Eh
Sum of electronic and thermal Enthalpies -1613.244123 Eh
Sum of electronic and thermal Free Energies -1613.314023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6402 2.8855 1.4136 3.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9329 -124.1994 -120.0109 -5.7632 -2.1282 -0.0113

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