GENERAL INFO

Title: 000285850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrNO3
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: -720.457375367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3825 0.0855 -2.9722 3.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5968 -105.8478 -106.4792 -8.9610 -18.2511 -6.2293

JOB |

Energies

Energy Value Units
SCF Done: -720.457422616 Eh
Zero-point correction 0.233132 Eh
Thermal correction to Energy 0.250793 Eh
Thermal correction to Enthalpy 0.251738 Eh
Thermal correction to Gibbs Free Energy 0.185017 Eh
Sum of electronic and zero-point Energies -720.224291 Eh
Sum of electronic and thermal Energies -720.206629 Eh
Sum of electronic and thermal Enthalpies -720.205685 Eh
Sum of electronic and thermal Free Energies -720.272406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2754 0.7303 2.9312 3.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1207 -111.6732 -104.6053 10.3981 14.0925 -8.8396

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