GENERAL INFO

Title: 000186795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 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: -1225.72862461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6969 -1.2774 0.7643 3.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7479 -112.0474 -119.2293 -2.8921 2.9300 -3.3419

JOB |

Energies

Energy Value Units
SCF Done: -1225.72865017 Eh
Zero-point correction 0.221018 Eh
Thermal correction to Energy 0.236983 Eh
Thermal correction to Enthalpy 0.237928 Eh
Thermal correction to Gibbs Free Energy 0.175481 Eh
Sum of electronic and zero-point Energies -1225.507632 Eh
Sum of electronic and thermal Energies -1225.491667 Eh
Sum of electronic and thermal Enthalpies -1225.490723 Eh
Sum of electronic and thermal Free Energies -1225.553169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6593 -1.5635 0.2170 3.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9248 -110.7672 -120.6104 -4.1200 1.5524 -0.7166

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