GENERAL INFO

Title: 000182852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113701
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: -601.441157880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0263 3.8208 0.0022 5.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8758 -94.4109 -83.3474 -1.7197 -0.0028 -0.0054

JOB |

Energies

Energy Value Units
SCF Done: -601.441187701 Eh
Zero-point correction 0.125963 Eh
Thermal correction to Energy 0.138170 Eh
Thermal correction to Enthalpy 0.139114 Eh
Thermal correction to Gibbs Free Energy 0.085368 Eh
Sum of electronic and zero-point Energies -601.315225 Eh
Sum of electronic and thermal Energies -601.303017 Eh
Sum of electronic and thermal Enthalpies -601.302073 Eh
Sum of electronic and thermal Free Energies -601.355820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5702 4.2499 -0.0022 5.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7265 -88.1339 -83.3473 2.5226 -0.0077 -0.0021

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