GENERAL INFO

Title: 000129499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Br 1 F 1 N 2 O 3
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: -1261.41138897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3800 -1.2243 -1.0853 1.6797

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.2437 -169.8237 -163.6997 -21.8756 0.5755 3.4460

JOB |

Energies

Energy Value Units
SCF Done: -1261.41146253 Eh
Zero-point correction 0.411644 Eh
Thermal correction to Energy 0.439658 Eh
Thermal correction to Enthalpy 0.440602 Eh
Thermal correction to Gibbs Free Energy 0.347241 Eh
Sum of electronic and zero-point Energies -1260.999819 Eh
Sum of electronic and thermal Energies -1260.971804 Eh
Sum of electronic and thermal Enthalpies -1260.970860 Eh
Sum of electronic and thermal Free Energies -1261.064221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5434 -1.2120 -1.0284 1.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7377 -164.4286 -163.8489 -15.6043 0.2221 2.9563

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