GENERAL INFO

Title: 000058424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 Br 1 N 1 O 2
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: -720.276531480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6008 0.1588 -0.5455 0.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0763 -106.9805 -112.0324 -6.9612 -2.4387 -3.9780

JOB |

Energies

Energy Value Units
SCF Done: -720.276513282 Eh
Zero-point correction 0.221569 Eh
Thermal correction to Energy 0.236009 Eh
Thermal correction to Enthalpy 0.236953 Eh
Thermal correction to Gibbs Free Energy 0.176855 Eh
Sum of electronic and zero-point Energies -720.054944 Eh
Sum of electronic and thermal Energies -720.040505 Eh
Sum of electronic and thermal Enthalpies -720.039560 Eh
Sum of electronic and thermal Free Energies -720.099658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5699 0.1550 0.5786 0.8267

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5303 -104.9836 -111.8494 8.5233 -4.4861 2.3035

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