GENERAL INFO

Title: 000198020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrFNO
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: -590.854481478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7000 1.2894 -1.5814 2.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0625 -77.4313 -94.0825 5.5755 2.4349 -5.3101

JOB |

Energies

Energy Value Units
SCF Done: -590.854420928 Eh
Zero-point correction 0.163220 Eh
Thermal correction to Energy 0.174954 Eh
Thermal correction to Enthalpy 0.175898 Eh
Thermal correction to Gibbs Free Energy 0.122432 Eh
Sum of electronic and zero-point Energies -590.691201 Eh
Sum of electronic and thermal Energies -590.679467 Eh
Sum of electronic and thermal Enthalpies -590.678523 Eh
Sum of electronic and thermal Free Energies -590.731989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9897 0.9392 -1.6712 2.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4193 -77.1597 -93.2587 2.0111 4.5900 -6.8488

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