GENERAL INFO

Title: 000001516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Br 1 N 1 O 4
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: -715.938083086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8799 -1.6831 0.9838 4.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4939 -99.0044 -90.0939 4.9645 -8.8480 3.4776

JOB |

Energies

Energy Value Units
SCF Done: -715.938106706 Eh
Zero-point correction 0.159585 Eh
Thermal correction to Energy 0.174142 Eh
Thermal correction to Enthalpy 0.175086 Eh
Thermal correction to Gibbs Free Energy 0.114737 Eh
Sum of electronic and zero-point Energies -715.778522 Eh
Sum of electronic and thermal Energies -715.763965 Eh
Sum of electronic and thermal Enthalpies -715.763020 Eh
Sum of electronic and thermal Free Energies -715.823370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9547 0.9709 -1.5067 4.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7369 -87.2266 -101.5690 4.7396 -9.3897 -1.9238

Report data Creative Commons License
This HTML file Creative Commons License