GENERAL INFO

Title: 000084368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 O 3
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: -508.197712490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2262 -4.5457 -0.0001 4.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4262 -67.0096 -74.6902 3.3214 0.0007 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -508.197720061 Eh
Zero-point correction 0.105883 Eh
Thermal correction to Energy 0.115856 Eh
Thermal correction to Enthalpy 0.116800 Eh
Thermal correction to Gibbs Free Energy 0.069085 Eh
Sum of electronic and zero-point Energies -508.091837 Eh
Sum of electronic and thermal Energies -508.081864 Eh
Sum of electronic and thermal Enthalpies -508.080920 Eh
Sum of electronic and thermal Free Energies -508.128635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1931 4.3921 -0.0001 4.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4552 -62.4639 -74.6899 -1.2709 -0.0004 -0.0008

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