GENERAL INFO

Title: 000247271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7BrINO4
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: -726.800510879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4618 2.9391 -0.2717 2.9876

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0822 -125.1308 -117.5025 5.1051 -2.9378 1.2518

JOB |

Energies

Energy Value Units
SCF Done: -726.800534737 Eh
Zero-point correction 0.150193 Eh
Thermal correction to Energy 0.165779 Eh
Thermal correction to Enthalpy 0.166723 Eh
Thermal correction to Gibbs Free Energy 0.103030 Eh
Sum of electronic and zero-point Energies -726.650341 Eh
Sum of electronic and thermal Energies -726.634756 Eh
Sum of electronic and thermal Enthalpies -726.633812 Eh
Sum of electronic and thermal Free Energies -726.697504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1978 -2.9702 0.2653 2.9886

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2247 -125.4619 -117.4252 15.1838 1.1409 0.8115

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