GENERAL INFO

Title: sm1-5bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H9F3NO2
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: -662.117909379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3044 0.2958 -1.7281 6.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2867 -45.3108 -54.6649 -10.5721 2.3647 0.4328

JOB |

Energies

Energy Value Units
SCF Done: -662.117909379 Eh
Zero-point correction 0.144249 Eh
Thermal correction to Energy 0.156297 Eh
Thermal correction to Enthalpy 0.157242 Eh
Thermal correction to Gibbs Free Energy 0.105704 Eh
Sum of electronic and zero-point Energies -661.973660 Eh
Sum of electronic and thermal Energies -661.961612 Eh
Sum of electronic and thermal Enthalpies -661.960668 Eh
Sum of electronic and thermal Free Energies -662.012205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3044 0.2958 -1.7281 6.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.2867 -45.3108 -54.6649 -10.5721 2.3647 0.4328

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