GENERAL INFO

Title: 000262239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Br3
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: -348.760235530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8710 0.8592 3.9750 4.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0409 -88.4386 -96.5234 0.8330 -0.9910 2.6983

JOB |

Energies

Energy Value Units
SCF Done: -348.760246971 Eh
Zero-point correction 0.125065 Eh
Thermal correction to Energy 0.136611 Eh
Thermal correction to Enthalpy 0.137555 Eh
Thermal correction to Gibbs Free Energy 0.082235 Eh
Sum of electronic and zero-point Energies -348.635182 Eh
Sum of electronic and thermal Energies -348.623636 Eh
Sum of electronic and thermal Enthalpies -348.622692 Eh
Sum of electronic and thermal Free Energies -348.678012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7752 0.3562 4.0706 4.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8034 -90.5856 -89.7131 0.7570 2.1396 -4.6382

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