GENERAL INFO

Title: sm5-6bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H11F3NO3
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: -776.614296684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9260 0.3127 1.3871 10.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3263 -37.7739 -63.8930 13.2007 -5.3542 2.7352

JOB |

Energies

Energy Value Units
SCF Done: -776.614296684 Eh
Zero-point correction 0.177431 Eh
Thermal correction to Energy 0.191968 Eh
Thermal correction to Enthalpy 0.192912 Eh
Thermal correction to Gibbs Free Energy 0.134018 Eh
Sum of electronic and zero-point Energies -776.436866 Eh
Sum of electronic and thermal Energies -776.422329 Eh
Sum of electronic and thermal Enthalpies -776.421385 Eh
Sum of electronic and thermal Free Energies -776.480279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9260 0.3127 1.3871 10.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.3263 -37.7739 -63.8930 13.2007 -5.3542 2.7352

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