GENERAL INFO

Title: 000145162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 1 O 3
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: -547.419374733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0591 2.9012 1.5905 3.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9382 -76.6007 -80.9616 -3.8802 5.0349 -0.1502

JOB |

Energies

Energy Value Units
SCF Done: -547.419375901 Eh
Zero-point correction 0.132786 Eh
Thermal correction to Energy 0.144604 Eh
Thermal correction to Enthalpy 0.145548 Eh
Thermal correction to Gibbs Free Energy 0.092620 Eh
Sum of electronic and zero-point Energies -547.286590 Eh
Sum of electronic and thermal Energies -547.274772 Eh
Sum of electronic and thermal Enthalpies -547.273827 Eh
Sum of electronic and thermal Free Energies -547.326756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2902 3.1025 1.5351 3.4736

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3631 -74.0269 -80.7562 -1.2710 5.2446 1.6665

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