GENERAL INFO

Title: 000104141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83245
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: -472.266066850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8577 -0.3123 -0.0362 3.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0266 -72.8817 -74.9965 5.2744 0.4125 -0.6610

JOB |

Energies

Energy Value Units
SCF Done: -472.266106693 Eh
Zero-point correction 0.131745 Eh
Thermal correction to Energy 0.140910 Eh
Thermal correction to Enthalpy 0.141854 Eh
Thermal correction to Gibbs Free Energy 0.096140 Eh
Sum of electronic and zero-point Energies -472.134362 Eh
Sum of electronic and thermal Energies -472.125196 Eh
Sum of electronic and thermal Enthalpies -472.124252 Eh
Sum of electronic and thermal Free Energies -472.169967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8699 -0.0818 -0.0077 3.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6402 -71.7612 -74.9892 5.5073 -0.4898 0.5717

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