GENERAL INFO

Title: 000132851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 Br 2 F 1 N 1 O 4
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: -1257.21703081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1627 -3.0681 1.5789 3.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.6870 -181.1328 -178.5388 -0.6129 -10.7644 1.0386

JOB |

Energies

Energy Value Units
SCF Done: -1257.21702178 Eh
Zero-point correction 0.404302 Eh
Thermal correction to Energy 0.434865 Eh
Thermal correction to Enthalpy 0.435809 Eh
Thermal correction to Gibbs Free Energy 0.337164 Eh
Sum of electronic and zero-point Energies -1256.812720 Eh
Sum of electronic and thermal Energies -1256.782157 Eh
Sum of electronic and thermal Enthalpies -1256.781213 Eh
Sum of electronic and thermal Free Energies -1256.879857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0557 -3.0967 1.5296 3.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.5514 -182.1021 -177.7082 2.1734 -9.2221 1.3661

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