GENERAL INFO

Title: 000047638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -384.636297027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1407 0.1529 0.0000 2.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0539 -83.3561 -94.5695 -0.2783 -0.0001 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -384.636254891 Eh
Zero-point correction 0.099017 Eh
Thermal correction to Energy 0.110920 Eh
Thermal correction to Enthalpy 0.111864 Eh
Thermal correction to Gibbs Free Energy 0.058222 Eh
Sum of electronic and zero-point Energies -384.537237 Eh
Sum of electronic and thermal Energies -384.525335 Eh
Sum of electronic and thermal Enthalpies -384.524391 Eh
Sum of electronic and thermal Free Energies -384.578033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4029 1.6247 0.0000 2.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0430 -84.3557 -94.5699 2.4830 0.0002 0.0003

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