GENERAL INFO

Title: 000011839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6894
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: -384.612461116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6001 0.0004 -1.8557 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2124 -89.5667 -94.0899 0.0014 -5.4113 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -384.612463451 Eh
Zero-point correction 0.098971 Eh
Thermal correction to Energy 0.110945 Eh
Thermal correction to Enthalpy 0.111889 Eh
Thermal correction to Gibbs Free Energy 0.057399 Eh
Sum of electronic and zero-point Energies -384.513493 Eh
Sum of electronic and thermal Energies -384.501519 Eh
Sum of electronic and thermal Enthalpies -384.500574 Eh
Sum of electronic and thermal Free Energies -384.555065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5486 -0.0006 1.8717 1.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2171 -89.5667 -93.7145 -0.0025 6.1161 -0.0003

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