GENERAL INFO

Title: sm6-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H9F3NO2
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: -700.147594290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4371 0.1900 0.3819 5.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6173 -40.0837 -58.9538 -14.3612 2.3241 2.5432

JOB |

Energies

Energy Value Units
SCF Done: -700.147594290 Eh
Zero-point correction 0.153283 Eh
Thermal correction to Energy 0.165049 Eh
Thermal correction to Enthalpy 0.165993 Eh
Thermal correction to Gibbs Free Energy 0.114840 Eh
Sum of electronic and zero-point Energies -699.994311 Eh
Sum of electronic and thermal Energies -699.982545 Eh
Sum of electronic and thermal Enthalpies -699.981601 Eh
Sum of electronic and thermal Free Energies -700.032754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4371 0.1900 0.3819 5.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6173 -40.0837 -58.9538 -14.3612 2.3241 2.5432

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