GENERAL INFO

Title: 000159485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Br 2 I 1 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: -648.087891746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4664 0.8909 0.0005 1.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2884 -122.3324 -134.8607 -2.9235 -0.0011 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -648.087665589 Eh
Zero-point correction 0.132758 Eh
Thermal correction to Energy 0.147694 Eh
Thermal correction to Enthalpy 0.148638 Eh
Thermal correction to Gibbs Free Energy 0.086459 Eh
Sum of electronic and zero-point Energies -647.954907 Eh
Sum of electronic and thermal Energies -647.939971 Eh
Sum of electronic and thermal Enthalpies -647.939027 Eh
Sum of electronic and thermal Free Energies -648.001207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3954 0.9990 0.0005 1.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6514 -121.3066 -134.8611 -2.3871 -0.0010 0.0027

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