GENERAL INFO

Title: 000288461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7BrN2O5
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: -806.922526727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6536 3.6269 0.3406 5.9099

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0083 -106.6912 -98.9328 -5.7587 -3.6782 -0.7038

JOB |

Energies

Energy Value Units
SCF Done: -806.922558674 Eh
Zero-point correction 0.150449 Eh
Thermal correction to Energy 0.165551 Eh
Thermal correction to Enthalpy 0.166495 Eh
Thermal correction to Gibbs Free Energy 0.104918 Eh
Sum of electronic and zero-point Energies -806.772110 Eh
Sum of electronic and thermal Energies -806.757008 Eh
Sum of electronic and thermal Enthalpies -806.756064 Eh
Sum of electronic and thermal Free Energies -806.817641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9637 -2.9422 -1.2770 5.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3615 -106.9863 -100.1374 -5.0842 1.2404 -3.1988

Report data Creative Commons License
This HTML file Creative Commons License