GENERAL INFO

Title: 000133142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Br 2 F 3 N 2 O 1
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: -1130.77465141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6546 -4.2949 -0.4602 4.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8927 -162.8070 -159.3022 -6.9459 -5.0553 4.5316

JOB |

Energies

Energy Value Units
SCF Done: -1130.77467265 Eh
Zero-point correction 0.327407 Eh
Thermal correction to Energy 0.351906 Eh
Thermal correction to Enthalpy 0.352850 Eh
Thermal correction to Gibbs Free Energy 0.269176 Eh
Sum of electronic and zero-point Energies -1130.447265 Eh
Sum of electronic and thermal Energies -1130.422767 Eh
Sum of electronic and thermal Enthalpies -1130.421823 Eh
Sum of electronic and thermal Free Energies -1130.505496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1578 3.8401 1.4120 4.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9914 -157.6387 -164.6606 -12.8211 -2.1256 -5.7339

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