GENERAL INFO

Title: 000096555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Br 1 N 1 O 3
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: -527.829136926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5915 3.2958 -0.0166 3.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7097 -83.1963 -72.8046 5.8783 -0.8437 0.5408

JOB |

Energies

Energy Value Units
SCF Done: -527.829151374 Eh
Zero-point correction 0.160272 Eh
Thermal correction to Energy 0.173374 Eh
Thermal correction to Enthalpy 0.174318 Eh
Thermal correction to Gibbs Free Energy 0.116522 Eh
Sum of electronic and zero-point Energies -527.668880 Eh
Sum of electronic and thermal Energies -527.655777 Eh
Sum of electronic and thermal Enthalpies -527.654833 Eh
Sum of electronic and thermal Free Energies -527.712629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0954 -3.4914 0.0068 3.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8786 -83.7765 -72.7095 8.9993 -0.0296 0.0039

Report data Creative Commons License
This HTML file Creative Commons License