GENERAL INFO

Title: 000288832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Br2O
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: -717.962886002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6325 4.3452 -2.4356 5.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2748 -132.3090 -123.5931 1.1197 5.0811 0.7984

JOB |

Energies

Energy Value Units
SCF Done: -717.962747036 Eh
Zero-point correction 0.230014 Eh
Thermal correction to Energy 0.246697 Eh
Thermal correction to Enthalpy 0.247641 Eh
Thermal correction to Gibbs Free Energy 0.182983 Eh
Sum of electronic and zero-point Energies -717.732733 Eh
Sum of electronic and thermal Energies -717.716050 Eh
Sum of electronic and thermal Enthalpies -717.715106 Eh
Sum of electronic and thermal Free Energies -717.779764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2647 3.6724 -2.9781 5.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4344 -124.7415 -123.3526 0.6257 5.7481 0.4598

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