GENERAL INFO

Title: 000087754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -472.301122779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5125 1.5012 1.3340 2.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1227 -70.2245 -78.5866 -1.0019 1.9150 3.4393

JOB |

Energies

Energy Value Units
SCF Done: -472.301130534 Eh
Zero-point correction 0.129829 Eh
Thermal correction to Energy 0.140107 Eh
Thermal correction to Enthalpy 0.141051 Eh
Thermal correction to Gibbs Free Energy 0.091204 Eh
Sum of electronic and zero-point Energies -472.171302 Eh
Sum of electronic and thermal Energies -472.161023 Eh
Sum of electronic and thermal Enthalpies -472.160079 Eh
Sum of electronic and thermal Free Energies -472.209926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6803 -1.4586 -1.3058 2.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7611 -68.2444 -78.7780 0.3575 -1.1484 4.2971

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