GENERAL INFO

Title: 000293562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7BrF6O2
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: -1185.01318542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9157 1.8496 0.1926 6.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9167 -121.0814 -127.2766 1.7550 -1.6421 -2.7020

JOB |

Energies

Energy Value Units
SCF Done: -1185.01320297 Eh
Zero-point correction 0.163467 Eh
Thermal correction to Energy 0.182379 Eh
Thermal correction to Enthalpy 0.183323 Eh
Thermal correction to Gibbs Free Energy 0.112437 Eh
Sum of electronic and zero-point Energies -1184.849736 Eh
Sum of electronic and thermal Energies -1184.830824 Eh
Sum of electronic and thermal Enthalpies -1184.829880 Eh
Sum of electronic and thermal Free Energies -1184.900766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9275 -1.6412 -0.7908 6.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6071 -120.5816 -127.7563 -3.5051 0.9004 -1.5985

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