GENERAL INFO

Title: sm1-5beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H7F3NO
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: -585.663929038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3389 -0.8810 -0.9406 6.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3392 -35.5585 -45.4249 -8.3795 4.4777 -4.6163

JOB |

Energies

Energy Value Units
SCF Done: -585.663929038 Eh
Zero-point correction 0.119890 Eh
Thermal correction to Energy 0.129166 Eh
Thermal correction to Enthalpy 0.130110 Eh
Thermal correction to Gibbs Free Energy 0.085609 Eh
Sum of electronic and zero-point Energies -585.544039 Eh
Sum of electronic and thermal Energies -585.534763 Eh
Sum of electronic and thermal Enthalpies -585.533819 Eh
Sum of electronic and thermal Free Energies -585.578320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3389 -0.8810 -0.9406 6.4685

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3392 -35.5585 -45.4249 -8.3795 4.4777 -4.6163

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