GENERAL INFO

Title: 000054836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Cl 1 O 2
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: -1226.91026304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4507 1.8664 1.0316 4.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9197 -110.9352 -112.4071 -0.6240 2.3876 8.1466

JOB |

Energies

Energy Value Units
SCF Done: -1226.91024248 Eh
Zero-point correction 0.242926 Eh
Thermal correction to Energy 0.259748 Eh
Thermal correction to Enthalpy 0.260692 Eh
Thermal correction to Gibbs Free Energy 0.195937 Eh
Sum of electronic and zero-point Energies -1226.667316 Eh
Sum of electronic and thermal Energies -1226.650495 Eh
Sum of electronic and thermal Enthalpies -1226.649551 Eh
Sum of electronic and thermal Free Energies -1226.714305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4712 1.6315 -1.3046 4.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1008 -110.9725 -112.0185 -0.1645 2.5579 -8.0176

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