GENERAL INFO

Title: 000089807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 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: -413.199449928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3355 -5.2717 -0.0201 5.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0904 -65.5182 -71.2532 -6.5539 -0.0678 -0.0333

JOB |

Energies

Energy Value Units
SCF Done: -413.199440925 Eh
Zero-point correction 0.115009 Eh
Thermal correction to Energy 0.123262 Eh
Thermal correction to Enthalpy 0.124206 Eh
Thermal correction to Gibbs Free Energy 0.080639 Eh
Sum of electronic and zero-point Energies -413.084432 Eh
Sum of electronic and thermal Energies -413.076179 Eh
Sum of electronic and thermal Enthalpies -413.075235 Eh
Sum of electronic and thermal Free Energies -413.118802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7752 4.6771 -0.0235 5.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8957 -66.6239 -71.2524 -8.6705 0.0864 0.0437

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