GENERAL INFO

Title: 000051923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 2 I 1 N 1 O 1
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: -476.051864145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8427 0.7721 -0.1131 1.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5967 -109.1657 -111.6177 -0.9209 -0.0240 -0.3919

JOB |

Energies

Energy Value Units
SCF Done: -476.051834309 Eh
Zero-point correction 0.122369 Eh
Thermal correction to Energy 0.134873 Eh
Thermal correction to Enthalpy 0.135817 Eh
Thermal correction to Gibbs Free Energy 0.079242 Eh
Sum of electronic and zero-point Energies -475.929465 Eh
Sum of electronic and thermal Energies -475.916962 Eh
Sum of electronic and thermal Enthalpies -475.916017 Eh
Sum of electronic and thermal Free Energies -475.972592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0076 -0.5514 0.0363 1.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1927 -110.3457 -111.6762 -0.3639 -0.1664 0.0321

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