GENERAL INFO

Title: prod5-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H9F3NO
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -815.494443651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4843 -0.2661 -2.9091 4.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0794 -70.2013 -25.9757 -0.1886 -11.9804 -12.5908

JOB |

Energies

Energy Value Units
SCF Done: -815.494443651 Eh
Zero-point correction 0.179257 Eh
Thermal correction to Energy 0.193126 Eh
Thermal correction to Enthalpy 0.194070 Eh
Thermal correction to Gibbs Free Energy 0.135604 Eh
Sum of electronic and zero-point Energies -815.315187 Eh
Sum of electronic and thermal Energies -815.301318 Eh
Sum of electronic and thermal Enthalpies -815.300374 Eh
Sum of electronic and thermal Free Energies -815.358839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4843 -0.2661 -2.9091 4.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0794 -70.2013 -25.9757 -0.1886 -11.9804 -12.5908

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