GENERAL INFO

Title: 000246348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrNO2
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: -681.025773239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6838 -2.8810 0.0004 3.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4096 -113.2827 -104.2851 11.4161 -0.0044 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -681.025772767 Eh
Zero-point correction 0.191584 Eh
Thermal correction to Energy 0.206484 Eh
Thermal correction to Enthalpy 0.207428 Eh
Thermal correction to Gibbs Free Energy 0.149122 Eh
Sum of electronic and zero-point Energies -680.834188 Eh
Sum of electronic and thermal Energies -680.819289 Eh
Sum of electronic and thermal Enthalpies -680.818345 Eh
Sum of electronic and thermal Free Energies -680.876651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1328 2.3854 0.0004 3.9376

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2474 -107.6438 -104.2859 14.4911 0.0039 0.0003

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