GENERAL INFO

Title: 000275844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10BrNO3
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: -527.699917307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1175 3.5981 0.0163 5.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5283 -76.9999 -76.2850 -0.1812 1.4636 0.1558

JOB |

Energies

Energy Value Units
SCF Done: -527.699858774 Eh
Zero-point correction 0.161844 Eh
Thermal correction to Energy 0.173005 Eh
Thermal correction to Enthalpy 0.173949 Eh
Thermal correction to Gibbs Free Energy 0.121689 Eh
Sum of electronic and zero-point Energies -527.538014 Eh
Sum of electronic and thermal Energies -527.526854 Eh
Sum of electronic and thermal Enthalpies -527.525910 Eh
Sum of electronic and thermal Free Energies -527.578170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2160 -1.6254 0.2264 5.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4448 -74.8683 -76.4218 -4.3225 -1.5470 -0.5938

Report data Creative Commons License
This HTML file Creative Commons License