GENERAL INFO

Title: 000177747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -432.515975556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1411 -0.0004 0.0002 8.1411

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8692 -71.8167 -71.3449 0.0024 -0.0009 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -432.515975556 Eh
Zero-point correction 0.089001 Eh
Thermal correction to Energy 0.097665 Eh
Thermal correction to Enthalpy 0.098610 Eh
Thermal correction to Gibbs Free Energy 0.053455 Eh
Sum of electronic and zero-point Energies -432.426975 Eh
Sum of electronic and thermal Energies -432.418310 Eh
Sum of electronic and thermal Enthalpies -432.417366 Eh
Sum of electronic and thermal Free Energies -432.462521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.5344 0.0000 -0.0001 13.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2075 -71.8167 -71.3449 0.0001 -0.0010 -0.0001

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