GENERAL INFO

Title: 000179207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Br 1 F 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: -843.778286989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7680 -0.6231 0.2802 3.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7112 -116.0643 -117.7446 -2.4826 4.4387 2.1919

JOB |

Energies

Energy Value Units
SCF Done: -843.778313759 Eh
Zero-point correction 0.269985 Eh
Thermal correction to Energy 0.290024 Eh
Thermal correction to Enthalpy 0.290968 Eh
Thermal correction to Gibbs Free Energy 0.218453 Eh
Sum of electronic and zero-point Energies -843.508329 Eh
Sum of electronic and thermal Energies -843.488290 Eh
Sum of electronic and thermal Enthalpies -843.487346 Eh
Sum of electronic and thermal Free Energies -843.559861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8265 0.0348 0.1465 3.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6600 -120.0965 -115.2012 -6.8549 2.7685 2.0115

Report data Creative Commons License
This HTML file Creative Commons License