GENERAL INFO

Title: 000223303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12BrFO2
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: -689.198689299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2230 0.6319 -0.0002 0.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4190 -107.7539 -97.9329 -14.1701 -0.0226 -0.0439

JOB |

Energies

Energy Value Units
SCF Done: -689.198712754 Eh
Zero-point correction 0.204065 Eh
Thermal correction to Energy 0.219794 Eh
Thermal correction to Enthalpy 0.220738 Eh
Thermal correction to Gibbs Free Energy 0.159042 Eh
Sum of electronic and zero-point Energies -688.994648 Eh
Sum of electronic and thermal Energies -688.978919 Eh
Sum of electronic and thermal Enthalpies -688.977975 Eh
Sum of electronic and thermal Free Energies -689.039671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3198 0.5884 0.0013 0.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9786 -111.3531 -97.9323 11.1474 -0.0048 -0.0127

Report data Creative Commons License
This HTML file Creative Commons License