GENERAL INFO

Title: 000257305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10BrNO3
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: -756.152946946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4761 -2.8526 0.2064 3.7830

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8068 -98.8314 -109.5776 -1.2774 -0.6268 -0.3391

JOB |

Energies

Energy Value Units
SCF Done: -756.152934480 Eh
Zero-point correction 0.195389 Eh
Thermal correction to Energy 0.211320 Eh
Thermal correction to Enthalpy 0.212264 Eh
Thermal correction to Gibbs Free Energy 0.149735 Eh
Sum of electronic and zero-point Energies -755.957545 Eh
Sum of electronic and thermal Energies -755.941615 Eh
Sum of electronic and thermal Enthalpies -755.940670 Eh
Sum of electronic and thermal Free Energies -756.003200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7145 2.6358 0.0067 3.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6426 -99.8832 -109.5248 5.3562 0.0119 -0.0349

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