GENERAL INFO

Title: 000288770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br2O
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: -719.146250252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2441 -3.1754 1.4163 3.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0202 -131.5110 -133.0903 1.3893 4.4196 0.9605

JOB |

Energies

Energy Value Units
SCF Done: -719.146243881 Eh
Zero-point correction 0.250995 Eh
Thermal correction to Energy 0.269248 Eh
Thermal correction to Enthalpy 0.270192 Eh
Thermal correction to Gibbs Free Energy 0.198931 Eh
Sum of electronic and zero-point Energies -718.895249 Eh
Sum of electronic and thermal Energies -718.876996 Eh
Sum of electronic and thermal Enthalpies -718.876052 Eh
Sum of electronic and thermal Free Energies -718.947312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3315 -2.0773 2.7792 3.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0510 -131.7260 -129.2535 3.9359 2.8973 -1.1801

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