GENERAL INFO

Title: 000081577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52884
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: -488.242925560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1637 -1.1210 -0.0012 3.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1223 -66.2377 -73.7844 3.6419 0.0013 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -488.242926483 Eh
Zero-point correction 0.117239 Eh
Thermal correction to Energy 0.127319 Eh
Thermal correction to Enthalpy 0.128263 Eh
Thermal correction to Gibbs Free Energy 0.079283 Eh
Sum of electronic and zero-point Energies -488.125687 Eh
Sum of electronic and thermal Energies -488.115607 Eh
Sum of electronic and thermal Enthalpies -488.114663 Eh
Sum of electronic and thermal Free Energies -488.163644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1608 1.1291 0.0012 3.3565

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3788 -66.2864 -73.7844 -4.8580 -0.0034 -0.0045

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