GENERAL INFO

Title: 000189253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8BrNO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 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: -527.533528723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6267 -0.2342 -0.6792 1.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7232 -74.7173 -84.0515 15.0814 2.3482 -0.2283

JOB |

Energies

Energy Value Units
SCF Done: -527.533496720 Eh
Zero-point correction 0.144404 Eh
Thermal correction to Energy 0.156430 Eh
Thermal correction to Enthalpy 0.157374 Eh
Thermal correction to Gibbs Free Energy 0.103289 Eh
Sum of electronic and zero-point Energies -527.389093 Eh
Sum of electronic and thermal Energies -527.377067 Eh
Sum of electronic and thermal Enthalpies -527.376123 Eh
Sum of electronic and thermal Free Energies -527.430207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6529 -0.2065 0.6234 1.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4026 -66.7053 -83.8961 -12.5408 -1.4253 0.5911

JOB |

Energies

Energy Value Units
SCF Done: -527.533496720 Eh
Zero-point correction 0.144404 Eh
Thermal correction to Energy 0.156430 Eh
Thermal correction to Enthalpy 0.157374 Eh
Thermal correction to Gibbs Free Energy 0.103289 Eh
Sum of electronic and zero-point Energies -527.389093 Eh
Sum of electronic and thermal Energies -527.377067 Eh
Sum of electronic and thermal Enthalpies -527.376123 Eh
Sum of electronic and thermal Free Energies -527.430207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6529 -0.2065 0.6234 1.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4026 -66.7053 -83.8961 -12.5408 -1.4253 0.5911

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