GENERAL INFO

Title: 000275892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11Br2Cl
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: -1102.20137143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9994 -3.0542 -0.1205 4.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6654 -131.7822 -139.9574 4.2947 -7.0408 2.0822

JOB |

Energies

Energy Value Units
SCF Done: -1102.20128495 Eh
Zero-point correction 0.218694 Eh
Thermal correction to Energy 0.234458 Eh
Thermal correction to Enthalpy 0.235402 Eh
Thermal correction to Gibbs Free Energy 0.173962 Eh
Sum of electronic and zero-point Energies -1101.982591 Eh
Sum of electronic and thermal Energies -1101.966827 Eh
Sum of electronic and thermal Enthalpies -1101.965883 Eh
Sum of electronic and thermal Free Energies -1102.027323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1816 3.3664 1.4987 4.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8732 -126.8450 -128.4726 -6.3179 7.2346 -0.6131

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