GENERAL INFO

Title: 000093763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Br 1 F 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: -830.746002226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3281 1.0746 0.2182 1.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8821 -133.0466 -109.5338 6.2054 -2.9458 -5.2410

JOB |

Energies

Energy Value Units
SCF Done: -830.745969418 Eh
Zero-point correction 0.263882 Eh
Thermal correction to Energy 0.281744 Eh
Thermal correction to Enthalpy 0.282688 Eh
Thermal correction to Gibbs Free Energy 0.213579 Eh
Sum of electronic and zero-point Energies -830.482087 Eh
Sum of electronic and thermal Energies -830.464226 Eh
Sum of electronic and thermal Enthalpies -830.463282 Eh
Sum of electronic and thermal Free Energies -830.532391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6686 -1.5700 0.2335 1.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5001 -132.7403 -109.7281 -3.0481 -0.5896 6.3755

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