GENERAL INFO

Title: prod4-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H5FN
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: -271.512984069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -8.5215 0.7065 8.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0964 -5.7919 -23.0665 -0.0008 -0.0007 -2.5725

JOB |

Energies

Energy Value Units
SCF Done: -271.512984069 Eh
Zero-point correction 0.078964 Eh
Thermal correction to Energy 0.084553 Eh
Thermal correction to Enthalpy 0.085497 Eh
Thermal correction to Gibbs Free Energy 0.050091 Eh
Sum of electronic and zero-point Energies -271.434020 Eh
Sum of electronic and thermal Energies -271.428431 Eh
Sum of electronic and thermal Enthalpies -271.427487 Eh
Sum of electronic and thermal Free Energies -271.462893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -8.5215 0.7065 8.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.0964 -5.7919 -23.0665 -0.0008 -0.0007 -2.5725

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