GENERAL INFO

Title: 000076767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 3 O 1
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: -461.893638091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9348 -0.1081 -1.7459 1.9834

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6092 -100.4864 -107.5204 0.0268 2.8480 -1.4500

JOB |

Energies

Energy Value Units
SCF Done: -461.893630802 Eh
Zero-point correction 0.131404 Eh
Thermal correction to Energy 0.145578 Eh
Thermal correction to Enthalpy 0.146522 Eh
Thermal correction to Gibbs Free Energy 0.085950 Eh
Sum of electronic and zero-point Energies -461.762227 Eh
Sum of electronic and thermal Energies -461.748053 Eh
Sum of electronic and thermal Enthalpies -461.747109 Eh
Sum of electronic and thermal Free Energies -461.807681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8504 0.1053 1.7888 1.9835

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8625 -100.4877 -107.0348 -0.1619 -4.4937 -1.4339

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