GENERAL INFO

Title: 000222038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10BrNO3
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: -718.114753866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8832 -0.0891 -2.4363 5.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5199 -108.7284 -104.7000 -2.2550 16.1458 1.3670

JOB |

Energies

Energy Value Units
SCF Done: -718.114741350 Eh
Zero-point correction 0.191234 Eh
Thermal correction to Energy 0.205815 Eh
Thermal correction to Enthalpy 0.206759 Eh
Thermal correction to Gibbs Free Energy 0.147051 Eh
Sum of electronic and zero-point Energies -717.923507 Eh
Sum of electronic and thermal Energies -717.908927 Eh
Sum of electronic and thermal Enthalpies -717.907982 Eh
Sum of electronic and thermal Free Energies -717.967691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0689 0.0292 2.0240 5.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5825 -108.8578 -101.4428 2.8291 13.5083 -1.1716

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