GENERAL INFO

Title: 000123537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 1 N 1 O 2
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: -488.238352992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3446 -1.6902 0.0003 3.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7954 -65.5391 -73.8629 1.8180 0.0013 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -488.238348251 Eh
Zero-point correction 0.117154 Eh
Thermal correction to Energy 0.126329 Eh
Thermal correction to Enthalpy 0.127273 Eh
Thermal correction to Gibbs Free Energy 0.081525 Eh
Sum of electronic and zero-point Energies -488.121194 Eh
Sum of electronic and thermal Energies -488.112019 Eh
Sum of electronic and thermal Enthalpies -488.111075 Eh
Sum of electronic and thermal Free Energies -488.156823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8324 2.4535 0.0003 3.7473

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4667 -65.0721 -73.8629 -4.6558 -0.0015 0.0008

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