GENERAL INFO

Title: 000066840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Br 1 N 1 O 3
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: -601.436380718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0874 2.2766 -0.0142 2.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1043 -80.4528 -83.4308 -9.0911 -0.0054 -0.0754

JOB |

Energies

Energy Value Units
SCF Done: -601.436349997 Eh
Zero-point correction 0.126897 Eh
Thermal correction to Energy 0.138732 Eh
Thermal correction to Enthalpy 0.139677 Eh
Thermal correction to Gibbs Free Energy 0.085780 Eh
Sum of electronic and zero-point Energies -601.309453 Eh
Sum of electronic and thermal Energies -601.297618 Eh
Sum of electronic and thermal Enthalpies -601.296673 Eh
Sum of electronic and thermal Free Energies -601.350570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2169 -2.2098 -0.0011 2.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8641 -82.0228 -83.4313 8.4887 0.0274 -0.0415

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