GENERAL INFO

Title: sm4-2bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H13FNO2
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: -502.969268848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1288 0.4554 -1.1194 9.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1299 -35.1521 -48.3941 15.8889 -1.5322 -3.5551

JOB |

Energies

Energy Value Units
SCF Done: -502.969268848 Eh
Zero-point correction 0.188596 Eh
Thermal correction to Energy 0.201678 Eh
Thermal correction to Enthalpy 0.202622 Eh
Thermal correction to Gibbs Free Energy 0.147042 Eh
Sum of electronic and zero-point Energies -502.780673 Eh
Sum of electronic and thermal Energies -502.767591 Eh
Sum of electronic and thermal Enthalpies -502.766647 Eh
Sum of electronic and thermal Free Energies -502.822227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1288 0.4554 -1.1194 9.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1299 -35.1521 -48.3941 15.8889 -1.5322 -3.5551

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