GENERAL INFO

Title: 000187318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 5 Br 2 F 7 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: -1411.09037630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2302 0.2860 0.2513 3.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2285 -149.5420 -166.5357 4.1992 -0.2612 -3.0222

JOB |

Energies

Energy Value Units
SCF Done: -1411.09036632 Eh
Zero-point correction 0.162011 Eh
Thermal correction to Energy 0.185328 Eh
Thermal correction to Enthalpy 0.186273 Eh
Thermal correction to Gibbs Free Energy 0.104107 Eh
Sum of electronic and zero-point Energies -1410.928355 Eh
Sum of electronic and thermal Energies -1410.905038 Eh
Sum of electronic and thermal Enthalpies -1410.904094 Eh
Sum of electronic and thermal Free Energies -1410.986259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2233 0.2667 -0.3435 3.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9697 -149.0624 -166.6975 -4.4028 0.6766 -2.6721

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