GENERAL INFO

Title: 000274841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6BrNO2
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: -526.280049142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9442 -0.1948 -0.0025 4.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8654 -71.1254 -80.9553 1.8328 0.0553 0.7241

JOB |

Energies

Energy Value Units
SCF Done: -526.280037198 Eh
Zero-point correction 0.122919 Eh
Thermal correction to Energy 0.133719 Eh
Thermal correction to Enthalpy 0.134663 Eh
Thermal correction to Gibbs Free Energy 0.083821 Eh
Sum of electronic and zero-point Energies -526.157118 Eh
Sum of electronic and thermal Energies -526.146319 Eh
Sum of electronic and thermal Enthalpies -526.145374 Eh
Sum of electronic and thermal Free Energies -526.196216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9477 -0.0619 0.0023 4.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2715 -71.0065 -81.0080 1.1529 -0.0136 0.0048

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