GENERAL INFO

Title: 000223659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5BrINO2
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: -499.183607542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0544 1.2591 -0.0158 1.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1743 -87.6305 -96.8065 7.0506 0.2789 0.2283

JOB |

Energies

Energy Value Units
SCF Done: -499.183504702 Eh
Zero-point correction 0.108981 Eh
Thermal correction to Energy 0.120508 Eh
Thermal correction to Enthalpy 0.121452 Eh
Thermal correction to Gibbs Free Energy 0.068703 Eh
Sum of electronic and zero-point Energies -499.074524 Eh
Sum of electronic and thermal Energies -499.062997 Eh
Sum of electronic and thermal Enthalpies -499.062052 Eh
Sum of electronic and thermal Free Energies -499.114802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0059 1.2988 0.0092 1.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8232 -88.5479 -96.8166 -6.0363 0.0349 0.0348

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