GENERAL INFO

Title: 000011456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7206
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: -433.054891774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5003 -3.0295 -0.0001 3.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6345 -66.5135 -69.3444 -0.0947 0.0011 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -433.054924974 Eh
Zero-point correction 0.102318 Eh
Thermal correction to Energy 0.111098 Eh
Thermal correction to Enthalpy 0.112043 Eh
Thermal correction to Gibbs Free Energy 0.066756 Eh
Sum of electronic and zero-point Energies -432.952607 Eh
Sum of electronic and thermal Energies -432.943827 Eh
Sum of electronic and thermal Enthalpies -432.942882 Eh
Sum of electronic and thermal Free Energies -432.988169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3180 2.7736 -0.0001 3.0708

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6433 -64.8441 -69.3443 -1.1336 -0.0008 -0.0009

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