GENERAL INFO

Title: 000246784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14BrNO3
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: -948.824856314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2752 -0.3879 0.0006 4.2928

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3255 -119.2166 -144.9368 -4.1540 5.7088 6.0404

JOB |

Energies

Energy Value Units
SCF Done: -948.824794595 Eh
Zero-point correction 0.269617 Eh
Thermal correction to Energy 0.289077 Eh
Thermal correction to Enthalpy 0.290021 Eh
Thermal correction to Gibbs Free Energy 0.217336 Eh
Sum of electronic and zero-point Energies -948.555177 Eh
Sum of electronic and thermal Energies -948.535718 Eh
Sum of electronic and thermal Enthalpies -948.534774 Eh
Sum of electronic and thermal Free Energies -948.607459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2871 0.0862 0.2007 4.2926

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7670 -122.8464 -142.0872 -6.7795 4.3346 9.6703

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