GENERAL INFO

Title: sm1-4bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H11FNO2
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: -463.662477170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6748 0.4211 0.5617 7.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4864 -38.0032 -39.5595 -15.2475 -5.1396 -2.7926

JOB |

Energies

Energy Value Units
SCF Done: -463.662477170 Eh
Zero-point correction 0.160082 Eh
Thermal correction to Energy 0.171508 Eh
Thermal correction to Enthalpy 0.172452 Eh
Thermal correction to Gibbs Free Energy 0.121734 Eh
Sum of electronic and zero-point Energies -463.502395 Eh
Sum of electronic and thermal Energies -463.490969 Eh
Sum of electronic and thermal Enthalpies -463.490025 Eh
Sum of electronic and thermal Free Energies -463.540743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6748 0.4211 0.5617 7.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4864 -38.0032 -39.5595 -15.2475 -5.1396 -2.7926

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