GENERAL INFO

Title: 000078728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51903
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: -472.261713097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5091 1.2491 -0.0020 1.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3378 -73.0670 -74.8807 -4.5173 -0.0065 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -472.261697836 Eh
Zero-point correction 0.129658 Eh
Thermal correction to Energy 0.138902 Eh
Thermal correction to Enthalpy 0.139846 Eh
Thermal correction to Gibbs Free Energy 0.094082 Eh
Sum of electronic and zero-point Energies -472.132040 Eh
Sum of electronic and thermal Energies -472.122796 Eh
Sum of electronic and thermal Enthalpies -472.121851 Eh
Sum of electronic and thermal Free Energies -472.167616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7427 0.8932 0.0020 1.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5115 -70.4959 -74.8806 4.3944 -0.0085 -0.0017

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