GENERAL INFO

Title: 000211836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12BrNO3
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: -795.299728809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6077 -2.5268 1.3446 5.4244

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8961 -123.4570 -111.9357 5.4722 2.0666 4.0619

JOB |

Energies

Energy Value Units
SCF Done: -795.299682755 Eh
Zero-point correction 0.221726 Eh
Thermal correction to Energy 0.239127 Eh
Thermal correction to Enthalpy 0.240072 Eh
Thermal correction to Gibbs Free Energy 0.172436 Eh
Sum of electronic and zero-point Energies -795.077957 Eh
Sum of electronic and thermal Energies -795.060555 Eh
Sum of electronic and thermal Enthalpies -795.059611 Eh
Sum of electronic and thermal Free Energies -795.127247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1002 -3.5350 0.3374 5.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0831 -125.5543 -110.7297 8.1910 3.3348 -0.7126

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