GENERAL INFO

Title: 000265569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166518
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: -718.052152655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0517 0.0328 2.9960 5.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4922 -110.7063 -102.2462 -0.0045 -2.9899 0.0155

JOB |

Energies

Energy Value Units
SCF Done: -718.052150210 Eh
Zero-point correction 0.189889 Eh
Thermal correction to Energy 0.204155 Eh
Thermal correction to Enthalpy 0.205099 Eh
Thermal correction to Gibbs Free Energy 0.145003 Eh
Sum of electronic and zero-point Energies -717.862261 Eh
Sum of electronic and thermal Energies -717.847995 Eh
Sum of electronic and thermal Enthalpies -717.847051 Eh
Sum of electronic and thermal Free Energies -717.907147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0615 -0.0124 2.9796 5.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9134 -110.7062 -102.6472 -0.0015 -0.9342 -0.0096

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