GENERAL INFO

Title: 000272559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10BrNO2
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: -833.206777461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1254 -9.8984 0.5699 10.1400

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8768 -134.4279 -126.0671 -12.5564 -8.5631 -5.0249

JOB |

Energies

Energy Value Units
SCF Done: -833.206749241 Eh
Zero-point correction 0.215678 Eh
Thermal correction to Energy 0.232072 Eh
Thermal correction to Enthalpy 0.233016 Eh
Thermal correction to Gibbs Free Energy 0.169127 Eh
Sum of electronic and zero-point Energies -832.991071 Eh
Sum of electronic and thermal Energies -832.974677 Eh
Sum of electronic and thermal Enthalpies -832.973733 Eh
Sum of electronic and thermal Free Energies -833.037622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5201 -10.0761 -1.0157 10.1405

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1908 -130.9523 -126.6287 -17.2055 -11.3259 -8.4210

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