GENERAL INFO

Title: 000285433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3BrClNO2
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: -908.451151063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4407 0.0018 0.0002 2.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8537 -82.8924 -78.9377 -9.6389 0.0047 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -908.451080294 Eh
Zero-point correction 0.080399 Eh
Thermal correction to Energy 0.090392 Eh
Thermal correction to Enthalpy 0.091336 Eh
Thermal correction to Gibbs Free Energy 0.042731 Eh
Sum of electronic and zero-point Energies -908.370681 Eh
Sum of electronic and thermal Energies -908.360688 Eh
Sum of electronic and thermal Enthalpies -908.359744 Eh
Sum of electronic and thermal Free Energies -908.408350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3774 -0.5491 0.0002 2.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5807 -87.0132 -78.9375 -7.0027 0.0045 0.0005

Report data Creative Commons License
This HTML file Creative Commons License