GENERAL INFO

Title: 000297579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H3BrF8O2
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: -1458.12371778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6565 -1.5552 1.2741 3.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6894 -148.1671 -149.5115 -3.2534 2.4595 -3.0959

JOB |

Energies

Energy Value Units
SCF Done: -1458.12376407 Eh
Zero-point correction 0.135850 Eh
Thermal correction to Energy 0.158527 Eh
Thermal correction to Enthalpy 0.159471 Eh
Thermal correction to Gibbs Free Energy 0.080902 Eh
Sum of electronic and zero-point Energies -1457.987914 Eh
Sum of electronic and thermal Energies -1457.965237 Eh
Sum of electronic and thermal Enthalpies -1457.964293 Eh
Sum of electronic and thermal Free Energies -1458.042863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6329 -1.5205 -1.3617 3.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4077 -149.2807 -149.1223 -4.1994 -3.6254 2.8196

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