GENERAL INFO

Title: sm5-0bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H7F3NO2
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: -622.793018376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4826 -0.8744 -1.3085 13.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
6.8141 -47.2399 -41.0353 -1.3263 -1.9496 0.8666

JOB |

Energies

Energy Value Units
SCF Done: -622.793018376 Eh
Zero-point correction 0.115118 Eh
Thermal correction to Energy 0.126281 Eh
Thermal correction to Enthalpy 0.127225 Eh
Thermal correction to Gibbs Free Energy 0.076598 Eh
Sum of electronic and zero-point Energies -622.677900 Eh
Sum of electronic and thermal Energies -622.666737 Eh
Sum of electronic and thermal Enthalpies -622.665793 Eh
Sum of electronic and thermal Free Energies -622.716420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4826 -0.8744 -1.3085 13.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
6.8141 -47.2399 -41.0353 -1.3263 -1.9496 0.8666

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