GENERAL INFO

Title: 000075609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -411.978131451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4456 -0.0001 0.0274 1.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1525 -57.3424 -68.6208 -0.0019 0.2216 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -411.978131243 Eh
Zero-point correction 0.091201 Eh
Thermal correction to Energy 0.099288 Eh
Thermal correction to Enthalpy 0.100232 Eh
Thermal correction to Gibbs Free Energy 0.056375 Eh
Sum of electronic and zero-point Energies -411.886931 Eh
Sum of electronic and thermal Energies -411.878843 Eh
Sum of electronic and thermal Enthalpies -411.877899 Eh
Sum of electronic and thermal Free Energies -411.921756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4459 0.0000 -0.0080 1.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4947 -57.3424 -68.6185 -0.0001 0.0751 0.0000

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