GENERAL INFO

Title: sm6-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H13FNO3
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: -578.144596152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2670 -3.6630 1.8914 8.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7721 -26.7998 -51.4800 -22.6968 -8.3436 -0.3590

JOB |

Energies

Energy Value Units
SCF Done: -578.144596152 Eh
Zero-point correction 0.193172 Eh
Thermal correction to Energy 0.207387 Eh
Thermal correction to Enthalpy 0.208331 Eh
Thermal correction to Gibbs Free Energy 0.149315 Eh
Sum of electronic and zero-point Energies -577.951424 Eh
Sum of electronic and thermal Energies -577.937209 Eh
Sum of electronic and thermal Enthalpies -577.936265 Eh
Sum of electronic and thermal Free Energies -577.995282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2670 -3.6630 1.8914 8.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.7721 -26.7999 -51.4800 -22.6968 -8.3436 -0.3590

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