GENERAL INFO

Title: 000212010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124248
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: -1613.54892907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7810 0.9336 1.3404 3.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9689 -120.3870 -124.3501 4.1914 -2.3309 1.5271

JOB |

Energies

Energy Value Units
SCF Done: -1613.54890613 Eh
Zero-point correction 0.272859 Eh
Thermal correction to Energy 0.291759 Eh
Thermal correction to Enthalpy 0.292703 Eh
Thermal correction to Gibbs Free Energy 0.222084 Eh
Sum of electronic and zero-point Energies -1613.276047 Eh
Sum of electronic and thermal Energies -1613.257147 Eh
Sum of electronic and thermal Enthalpies -1613.256203 Eh
Sum of electronic and thermal Free Energies -1613.326822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8951 -0.1066 -1.4170 3.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3438 -122.8114 -124.5140 -4.5136 1.2203 2.4495

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