GENERAL INFO

Title: sm5-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338053
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: -585.659059211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1150 0.3414 0.8950 11.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5380 -44.5722 -43.5312 5.5168 -5.5122 -0.9088

JOB |

Energies

Energy Value Units
SCF Done: -585.659059211 Eh
Zero-point correction 0.119323 Eh
Thermal correction to Energy 0.129194 Eh
Thermal correction to Enthalpy 0.130138 Eh
Thermal correction to Gibbs Free Energy 0.083717 Eh
Sum of electronic and zero-point Energies -585.539736 Eh
Sum of electronic and thermal Energies -585.529866 Eh
Sum of electronic and thermal Enthalpies -585.528921 Eh
Sum of electronic and thermal Free Energies -585.575342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1150 0.3414 0.8950 11.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5380 -44.5722 -43.5312 5.5168 -5.5122 -0.9088

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