GENERAL INFO

Title: 000001949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1209.45669816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9909 -1.3849 -4.7365 7.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4099 -177.6038 -182.9269 1.8149 2.2729 -12.4453

JOB |

Energies

Energy Value Units
SCF Done: -1209.45673488 Eh
Zero-point correction 0.444310 Eh
Thermal correction to Energy 0.472450 Eh
Thermal correction to Enthalpy 0.473395 Eh
Thermal correction to Gibbs Free Energy 0.380375 Eh
Sum of electronic and zero-point Energies -1209.012425 Eh
Sum of electronic and thermal Energies -1208.984284 Eh
Sum of electronic and thermal Enthalpies -1208.983340 Eh
Sum of electronic and thermal Free Energies -1209.076359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3094 3.8720 -3.9629 7.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5893 -188.4541 -175.3379 -2.5345 2.9757 12.9732

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