GENERAL INFO

Title: 000081869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 Cl 2 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: -1688.65893224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4959 3.9634 2.9191 4.9473

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9853 -139.9196 -118.8175 -2.1764 4.0806 10.1556

JOB |

Energies

Energy Value Units
SCF Done: -1688.65893199 Eh
Zero-point correction 0.278028 Eh
Thermal correction to Energy 0.297723 Eh
Thermal correction to Enthalpy 0.298667 Eh
Thermal correction to Gibbs Free Energy 0.227273 Eh
Sum of electronic and zero-point Energies -1688.380904 Eh
Sum of electronic and thermal Energies -1688.361209 Eh
Sum of electronic and thermal Enthalpies -1688.360265 Eh
Sum of electronic and thermal Free Energies -1688.431659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5592 -4.0323 -2.8112 4.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9050 -136.2130 -119.9712 1.8335 -4.1838 11.3989

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