GENERAL INFO

Title: 000186113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -452.444573697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1476 -3.5151 -1.0299 3.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9090 -68.4696 -76.9549 10.9034 2.8494 -1.2171

JOB |

Energies

Energy Value Units
SCF Done: -452.444564499 Eh
Zero-point correction 0.142612 Eh
Thermal correction to Energy 0.153346 Eh
Thermal correction to Enthalpy 0.154290 Eh
Thermal correction to Gibbs Free Energy 0.104320 Eh
Sum of electronic and zero-point Energies -452.301952 Eh
Sum of electronic and thermal Energies -452.291218 Eh
Sum of electronic and thermal Enthalpies -452.290274 Eh
Sum of electronic and thermal Free Energies -452.340245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0982 -3.5579 0.9317 3.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9041 -68.7638 -76.9526 -14.5530 3.5090 1.6169

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