GENERAL INFO

Title: 000066478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 Br 1 N 1 O 3
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: -1099.88259572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0381 4.4790 0.2654 4.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8018 -143.1817 -163.3310 7.2347 0.6360 1.1124

JOB |

Energies

Energy Value Units
SCF Done: -1099.88271951 Eh
Zero-point correction 0.272196 Eh
Thermal correction to Energy 0.292746 Eh
Thermal correction to Enthalpy 0.293691 Eh
Thermal correction to Gibbs Free Energy 0.219525 Eh
Sum of electronic and zero-point Energies -1099.610524 Eh
Sum of electronic and thermal Energies -1099.589973 Eh
Sum of electronic and thermal Enthalpies -1099.589029 Eh
Sum of electronic and thermal Free Energies -1099.663195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0903 4.1043 -0.0003 4.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5285 -136.5697 -163.3963 -2.0999 0.1770 0.1333

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