GENERAL INFO

Title: 000147193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 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: -397.090382219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7173 0.4462 -1.6078 1.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2510 -62.2383 -69.4644 -8.9070 3.1514 4.2146

JOB |

Energies

Energy Value Units
SCF Done: -397.090403391 Eh
Zero-point correction 0.125393 Eh
Thermal correction to Energy 0.134349 Eh
Thermal correction to Enthalpy 0.135293 Eh
Thermal correction to Gibbs Free Energy 0.089490 Eh
Sum of electronic and zero-point Energies -396.965010 Eh
Sum of electronic and thermal Energies -396.956055 Eh
Sum of electronic and thermal Enthalpies -396.955110 Eh
Sum of electronic and thermal Free Energies -397.000913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7172 -0.0791 1.6666 1.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4516 -57.7626 -70.8378 3.8994 -7.7854 0.2420

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