GENERAL INFO

Title: 000232986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4BrNO4
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: -637.342040380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7166 -4.4679 -0.2984 5.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8900 -85.3248 -84.9189 1.8208 -1.3258 -1.6805

JOB |

Energies

Energy Value Units
SCF Done: -637.342043229 Eh
Zero-point correction 0.103084 Eh
Thermal correction to Energy 0.114637 Eh
Thermal correction to Enthalpy 0.115581 Eh
Thermal correction to Gibbs Free Energy 0.063228 Eh
Sum of electronic and zero-point Energies -637.238959 Eh
Sum of electronic and thermal Energies -637.227407 Eh
Sum of electronic and thermal Enthalpies -637.226462 Eh
Sum of electronic and thermal Free Energies -637.278815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4210 -5.2915 -0.0652 5.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9811 -88.7750 -84.3422 3.2004 -2.1092 1.0066

Report data Creative Commons License
This HTML file Creative Commons License