GENERAL INFO

Title: 000185932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 Br 1 F 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: -857.478089071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1361 -0.9945 0.8054 4.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0549 -127.2960 -117.9723 -1.2630 0.5691 -7.0208

JOB |

Energies

Energy Value Units
SCF Done: -857.478091277 Eh
Zero-point correction 0.218436 Eh
Thermal correction to Energy 0.234947 Eh
Thermal correction to Enthalpy 0.235891 Eh
Thermal correction to Gibbs Free Energy 0.172487 Eh
Sum of electronic and zero-point Energies -857.259656 Eh
Sum of electronic and thermal Energies -857.243144 Eh
Sum of electronic and thermal Enthalpies -857.242200 Eh
Sum of electronic and thermal Free Energies -857.305604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1190 1.0442 -0.8298 4.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0789 -127.4847 -117.8401 0.0157 0.2578 -6.9305

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