GENERAL INFO

Title: 000185203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Br 2 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: -693.767922128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5572 0.0000 -0.0881 0.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9109 -123.2836 -117.8573 -0.0303 3.4028 -0.0262

JOB |

Energies

Energy Value Units
SCF Done: -693.767908621 Eh
Zero-point correction 0.181959 Eh
Thermal correction to Energy 0.198031 Eh
Thermal correction to Enthalpy 0.198975 Eh
Thermal correction to Gibbs Free Energy 0.132982 Eh
Sum of electronic and zero-point Energies -693.585950 Eh
Sum of electronic and thermal Energies -693.569878 Eh
Sum of electronic and thermal Enthalpies -693.568933 Eh
Sum of electronic and thermal Free Energies -693.634927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5545 0.0000 -0.1033 0.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0366 -123.2841 -118.0418 0.0012 -2.8291 -0.0036

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