GENERAL INFO

Title: prod0-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338229
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: -271.529173860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4214 0.0010 7.7747 7.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1561 -25.0878 -7.4298 -0.0059 -1.7605 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -271.529173860 Eh
Zero-point correction 0.078475 Eh
Thermal correction to Energy 0.084174 Eh
Thermal correction to Enthalpy 0.085118 Eh
Thermal correction to Gibbs Free Energy 0.049468 Eh
Sum of electronic and zero-point Energies -271.450699 Eh
Sum of electronic and thermal Energies -271.445000 Eh
Sum of electronic and thermal Enthalpies -271.444056 Eh
Sum of electronic and thermal Free Energies -271.479706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4214 0.0010 7.7747 7.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.1561 -25.0878 -7.4298 -0.0059 -1.7605 -0.0043

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