GENERAL INFO

Title: sm5-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H11F3NO2
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: -701.420907383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7074 -0.1750 0.1545 9.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6130 -44.9385 -55.2784 12.1989 -4.6462 -5.4018

JOB |

Energies

Energy Value Units
SCF Done: -701.420907383 Eh
Zero-point correction 0.172577 Eh
Thermal correction to Energy 0.186721 Eh
Thermal correction to Enthalpy 0.187665 Eh
Thermal correction to Gibbs Free Energy 0.128452 Eh
Sum of electronic and zero-point Energies -701.248331 Eh
Sum of electronic and thermal Energies -701.234187 Eh
Sum of electronic and thermal Enthalpies -701.233243 Eh
Sum of electronic and thermal Free Energies -701.292456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7074 -0.1750 0.1545 9.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6130 -44.9385 -55.2784 12.1989 -4.6462 -5.4018

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