GENERAL INFO

Title: 000072863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 O 2
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: -433.040527740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5717 -0.5352 -0.0007 1.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4117 -60.9044 -69.2892 3.8228 0.0015 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -433.040545628 Eh
Zero-point correction 0.101587 Eh
Thermal correction to Energy 0.110113 Eh
Thermal correction to Enthalpy 0.111057 Eh
Thermal correction to Gibbs Free Energy 0.066890 Eh
Sum of electronic and zero-point Energies -432.938959 Eh
Sum of electronic and thermal Energies -432.930433 Eh
Sum of electronic and thermal Enthalpies -432.929489 Eh
Sum of electronic and thermal Free Energies -432.973656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6393 -0.2641 0.0007 1.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4931 -60.1576 -69.2898 -1.3078 0.0022 -0.0005

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