GENERAL INFO

Title: 000288966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16BrClO
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: -1281.11626933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0474 -1.4651 -1.1138 3.5600

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0512 -139.8865 -153.4675 -13.9579 -2.5849 -2.5824

JOB |

Energies

Energy Value Units
SCF Done: -1281.11616389 Eh
Zero-point correction 0.290711 Eh
Thermal correction to Energy 0.311041 Eh
Thermal correction to Enthalpy 0.311985 Eh
Thermal correction to Gibbs Free Energy 0.238868 Eh
Sum of electronic and zero-point Energies -1280.825453 Eh
Sum of electronic and thermal Energies -1280.805123 Eh
Sum of electronic and thermal Enthalpies -1280.804179 Eh
Sum of electronic and thermal Free Energies -1280.877296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1088 -0.7693 1.5536 3.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6484 -152.0115 -141.9874 -0.7497 13.8908 4.6545

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