GENERAL INFO

Title: 000231828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6BrNO2
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: -488.231262760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9530 1.9731 -0.1431 5.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1927 -64.0372 -78.8643 2.4417 -0.2375 -1.0941

JOB |

Energies

Energy Value Units
SCF Done: -488.231260852 Eh
Zero-point correction 0.116596 Eh
Thermal correction to Energy 0.126157 Eh
Thermal correction to Enthalpy 0.127102 Eh
Thermal correction to Gibbs Free Energy 0.080528 Eh
Sum of electronic and zero-point Energies -488.114665 Eh
Sum of electronic and thermal Energies -488.105103 Eh
Sum of electronic and thermal Enthalpies -488.104159 Eh
Sum of electronic and thermal Free Energies -488.150733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1779 1.2776 0.0016 5.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4508 -61.7843 -78.9441 -2.6287 -0.0035 0.0119

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