GENERAL INFO

Title: 000229028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2O
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: -1611.14364022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5999 0.6642 -0.0022 1.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0324 -126.5580 -123.6389 -3.9439 -5.4133 2.3411

JOB |

Energies

Energy Value Units
SCF Done: -1611.14360580 Eh
Zero-point correction 0.228508 Eh
Thermal correction to Energy 0.246015 Eh
Thermal correction to Enthalpy 0.246959 Eh
Thermal correction to Gibbs Free Energy 0.179320 Eh
Sum of electronic and zero-point Energies -1610.915098 Eh
Sum of electronic and thermal Energies -1610.897591 Eh
Sum of electronic and thermal Enthalpies -1610.896647 Eh
Sum of electronic and thermal Free Energies -1610.964286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5964 -0.6389 -0.2128 1.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3588 -124.7877 -126.3801 -6.7204 3.6916 -2.2431

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