GENERAL INFO

Title: 000063782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -874.484701335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1060 3.6519 -0.0045 3.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2974 -132.2625 -116.0117 -2.5846 -0.0270 -0.2337

JOB |

Energies

Energy Value Units
SCF Done: -874.484688656 Eh
Zero-point correction 0.212856 Eh
Thermal correction to Energy 0.229720 Eh
Thermal correction to Enthalpy 0.230664 Eh
Thermal correction to Gibbs Free Energy 0.165225 Eh
Sum of electronic and zero-point Energies -874.271833 Eh
Sum of electronic and thermal Energies -874.254968 Eh
Sum of electronic and thermal Enthalpies -874.254024 Eh
Sum of electronic and thermal Free Energies -874.319464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9248 3.7013 0.0298 3.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0054 -131.8481 -116.0174 -6.1512 -0.0536 -0.4139

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