GENERAL INFO

Title: 000152683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98596
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: -547.412803496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9760 1.3343 -0.7728 5.2095

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2352 -62.4084 -80.9561 9.4135 -0.7969 4.2147

JOB |

Energies

Energy Value Units
SCF Done: -547.412799444 Eh
Zero-point correction 0.132034 Eh
Thermal correction to Energy 0.143845 Eh
Thermal correction to Enthalpy 0.144789 Eh
Thermal correction to Gibbs Free Energy 0.091444 Eh
Sum of electronic and zero-point Energies -547.280765 Eh
Sum of electronic and thermal Energies -547.268955 Eh
Sum of electronic and thermal Enthalpies -547.268011 Eh
Sum of electronic and thermal Free Energies -547.321355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5836 -2.3267 -0.8456 5.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8124 -68.1117 -81.1843 13.4681 -0.5216 -4.2454

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