GENERAL INFO

Title: 000095062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -546.198607821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0956 1.9537 -0.3053 4.5480

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4822 -85.2640 -78.1804 -8.6789 0.1115 0.8241

JOB |

Energies

Energy Value Units
SCF Done: -546.198618804 Eh
Zero-point correction 0.111268 Eh
Thermal correction to Energy 0.121722 Eh
Thermal correction to Enthalpy 0.122666 Eh
Thermal correction to Gibbs Free Energy 0.073069 Eh
Sum of electronic and zero-point Energies -546.087351 Eh
Sum of electronic and thermal Energies -546.076897 Eh
Sum of electronic and thermal Enthalpies -546.075953 Eh
Sum of electronic and thermal Free Energies -546.125550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0584 -3.3658 0.0242 4.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7236 -91.5368 -78.1342 0.1566 0.0862 -0.0077

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