GENERAL INFO

Title: 000085681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -566.833069353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0791 0.5192 -0.9246 3.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8126 -82.6235 -85.9670 2.3939 2.6026 0.5206

JOB |

Energies

Energy Value Units
SCF Done: -566.833100837 Eh
Zero-point correction 0.174623 Eh
Thermal correction to Energy 0.187666 Eh
Thermal correction to Enthalpy 0.188610 Eh
Thermal correction to Gibbs Free Energy 0.132246 Eh
Sum of electronic and zero-point Energies -566.658478 Eh
Sum of electronic and thermal Energies -566.645435 Eh
Sum of electronic and thermal Enthalpies -566.644491 Eh
Sum of electronic and thermal Free Energies -566.700855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1088 0.1461 -0.9592 3.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9558 -82.0563 -86.1436 1.6704 3.1673 0.3718

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