GENERAL INFO

Title: 000112823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 2 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: -615.386558395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6377 1.3569 1.7296 4.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3701 -98.1639 -98.8522 -4.8097 7.6270 0.4790

JOB |

Energies

Energy Value Units
SCF Done: -615.386609182 Eh
Zero-point correction 0.137576 Eh
Thermal correction to Energy 0.151411 Eh
Thermal correction to Enthalpy 0.152355 Eh
Thermal correction to Gibbs Free Energy 0.094817 Eh
Sum of electronic and zero-point Energies -615.249033 Eh
Sum of electronic and thermal Energies -615.235198 Eh
Sum of electronic and thermal Enthalpies -615.234254 Eh
Sum of electronic and thermal Free Energies -615.291792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5402 -3.8464 1.7264 4.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5878 -113.6165 -98.6970 -2.7532 -2.7512 -6.1225

Report data Creative Commons License
This HTML file Creative Commons License