GENERAL INFO

Title: 000298173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7HBrF4O2
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: -829.649553775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2076 1.2926 -0.0243 1.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8055 -99.4753 -83.2614 -6.7313 0.3229 0.1594

JOB |

Energies

Energy Value Units
SCF Done: -829.649553663 Eh
Zero-point correction 0.068761 Eh
Thermal correction to Energy 0.080487 Eh
Thermal correction to Enthalpy 0.081431 Eh
Thermal correction to Gibbs Free Energy 0.029680 Eh
Sum of electronic and zero-point Energies -829.580793 Eh
Sum of electronic and thermal Energies -829.569067 Eh
Sum of electronic and thermal Enthalpies -829.568123 Eh
Sum of electronic and thermal Free Energies -829.619874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2077 -1.2928 0.0005 1.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1276 -99.5177 -83.2670 -7.7584 0.0057 0.0051

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