GENERAL INFO

Title: 000084142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -682.214779221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2093 4.4545 -0.9136 4.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1921 -93.9191 -110.7227 -13.8439 -9.5597 1.6689

JOB |

Energies

Energy Value Units
SCF Done: -682.214710649 Eh
Zero-point correction 0.214750 Eh
Thermal correction to Energy 0.229955 Eh
Thermal correction to Enthalpy 0.230899 Eh
Thermal correction to Gibbs Free Energy 0.168048 Eh
Sum of electronic and zero-point Energies -681.999960 Eh
Sum of electronic and thermal Energies -681.984756 Eh
Sum of electronic and thermal Enthalpies -681.983811 Eh
Sum of electronic and thermal Free Energies -682.046663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3053 4.2574 -0.9447 4.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4147 -82.2403 -110.8512 -9.4852 -9.2403 3.2950

Report data Creative Commons License
This HTML file Creative Commons License