GENERAL INFO

Title: 000089918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Br 2 F 3 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: -1225.58344503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3409 -0.8033 0.0931 3.4374

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8876 -180.4069 -173.0778 6.7494 1.9028 4.1701

JOB |

Energies

Energy Value Units
SCF Done: -1225.58349617 Eh
Zero-point correction 0.304093 Eh
Thermal correction to Energy 0.328651 Eh
Thermal correction to Enthalpy 0.329596 Eh
Thermal correction to Gibbs Free Energy 0.243048 Eh
Sum of electronic and zero-point Energies -1225.279403 Eh
Sum of electronic and thermal Energies -1225.254845 Eh
Sum of electronic and thermal Enthalpies -1225.253900 Eh
Sum of electronic and thermal Free Energies -1225.340448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3232 0.8698 0.1078 3.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4415 -181.5383 -171.7515 -4.2765 -2.2670 2.7255

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