GENERAL INFO

Title: 000278263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6BrNO6
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: -864.886555742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5666 2.1517 -1.7470 4.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4427 -114.5524 -108.6014 0.5724 8.9672 -1.2050

JOB |

Energies

Energy Value Units
SCF Done: -864.886618674 Eh
Zero-point correction 0.143627 Eh
Thermal correction to Energy 0.159724 Eh
Thermal correction to Enthalpy 0.160669 Eh
Thermal correction to Gibbs Free Energy 0.097331 Eh
Sum of electronic and zero-point Energies -864.742992 Eh
Sum of electronic and thermal Energies -864.726894 Eh
Sum of electronic and thermal Enthalpies -864.725950 Eh
Sum of electronic and thermal Free Energies -864.789288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3163 -3.3680 -1.9228 4.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5062 -110.0339 -108.4962 14.5483 -7.3582 -4.3541

Report data Creative Commons License
This HTML file Creative Commons License