GENERAL INFO

Title: 000135385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 Br 1 F 1 N 3 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: -968.952329139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2860 1.4978 1.6841 3.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7019 -123.3470 -134.2672 -12.5665 2.8953 5.8297

JOB |

Energies

Energy Value Units
SCF Done: -968.952351651 Eh
Zero-point correction 0.257157 Eh
Thermal correction to Energy 0.276335 Eh
Thermal correction to Enthalpy 0.277279 Eh
Thermal correction to Gibbs Free Energy 0.207422 Eh
Sum of electronic and zero-point Energies -968.695194 Eh
Sum of electronic and thermal Energies -968.676017 Eh
Sum of electronic and thermal Enthalpies -968.675072 Eh
Sum of electronic and thermal Free Energies -968.744929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1709 0.7954 2.2270 3.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5102 -129.8215 -127.6152 -14.2934 -3.2801 6.9902

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