GENERAL INFO

Title: 000156386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 Br 1 F 1 N 3 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: -1317.69472057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1689 -0.3887 -1.3821 4.4092

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7808 -219.1914 -181.6365 10.6943 3.2925 5.1726

JOB |

Energies

Energy Value Units
SCF Done: -1317.69462001 Eh
Zero-point correction 0.438590 Eh
Thermal correction to Energy 0.466129 Eh
Thermal correction to Enthalpy 0.467073 Eh
Thermal correction to Gibbs Free Energy 0.374853 Eh
Sum of electronic and zero-point Energies -1317.256030 Eh
Sum of electronic and thermal Energies -1317.228491 Eh
Sum of electronic and thermal Enthalpies -1317.227547 Eh
Sum of electronic and thermal Free Energies -1317.319767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5100 2.3528 1.2583 4.4090

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6595 -190.9859 -181.0076 -28.0979 1.0908 -6.1288

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