GENERAL INFO

Title: 000094760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Br 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -537.012905570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6358 -0.3201 -0.3493 0.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7498 -104.0627 -113.5769 -2.1031 -8.3710 0.3139

JOB |

Energies

Energy Value Units
SCF Done: -537.012877273 Eh
Zero-point correction 0.136292 Eh
Thermal correction to Energy 0.151103 Eh
Thermal correction to Enthalpy 0.152047 Eh
Thermal correction to Gibbs Free Energy 0.088982 Eh
Sum of electronic and zero-point Energies -536.876585 Eh
Sum of electronic and thermal Energies -536.861775 Eh
Sum of electronic and thermal Enthalpies -536.860830 Eh
Sum of electronic and thermal Free Energies -536.923895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6263 -0.3215 -0.3646 0.7929

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8803 -103.8865 -114.5654 -2.5624 -8.4388 -0.1789

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