GENERAL INFO

Title: 000063474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Br 1 F 1 N 2 O 1
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: -913.734188152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1660 -3.8212 0.3760 4.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3716 -138.3466 -122.7599 2.8290 -0.5356 2.0857

JOB |

Energies

Energy Value Units
SCF Done: -913.734189041 Eh
Zero-point correction 0.241069 Eh
Thermal correction to Energy 0.259283 Eh
Thermal correction to Enthalpy 0.260227 Eh
Thermal correction to Gibbs Free Energy 0.191935 Eh
Sum of electronic and zero-point Energies -913.493120 Eh
Sum of electronic and thermal Energies -913.474906 Eh
Sum of electronic and thermal Enthalpies -913.473962 Eh
Sum of electronic and thermal Free Energies -913.542255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8641 3.9013 -0.3671 4.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6862 -138.0034 -122.7326 -6.3081 0.7538 1.9479

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