GENERAL INFO

Title: 000122086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Br 1 I 3 N 1 O 5
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: -1132.77673161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8645 0.3016 -2.0563 2.7921

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4753 -219.8142 -215.2972 2.4153 5.1623 0.9948

JOB |

Energies

Energy Value Units
SCF Done: -1132.77664055 Eh
Zero-point correction 0.266473 Eh
Thermal correction to Energy 0.294850 Eh
Thermal correction to Enthalpy 0.295795 Eh
Thermal correction to Gibbs Free Energy 0.196832 Eh
Sum of electronic and zero-point Energies -1132.510167 Eh
Sum of electronic and thermal Energies -1132.481790 Eh
Sum of electronic and thermal Enthalpies -1132.480846 Eh
Sum of electronic and thermal Free Energies -1132.579809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2270 0.2784 1.6601 2.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1276 -218.9297 -215.7484 5.9005 -6.2062 -1.4572

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