GENERAL INFO

Title: 000077683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -547.452155098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7438 1.4034 0.0400 2.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6119 -81.1500 -80.6364 12.5075 0.4226 0.2392

JOB |

Energies

Energy Value Units
SCF Done: -547.452169902 Eh
Zero-point correction 0.133666 Eh
Thermal correction to Energy 0.145050 Eh
Thermal correction to Enthalpy 0.145994 Eh
Thermal correction to Gibbs Free Energy 0.094803 Eh
Sum of electronic and zero-point Energies -547.318504 Eh
Sum of electronic and thermal Energies -547.307120 Eh
Sum of electronic and thermal Enthalpies -547.306176 Eh
Sum of electronic and thermal Free Energies -547.357367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1451 -1.9236 0.0003 2.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3465 -72.5427 -80.6475 -14.8900 -0.0005 0.0068

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