GENERAL INFO

Title: prod4-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H9FNO
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: -425.330166393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9654 3.1820 -3.5211 4.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8295 -38.9385 -21.8828 -0.1875 -1.9705 0.8708

JOB |

Energies

Energy Value Units
SCF Done: -425.330166393 Eh
Zero-point correction 0.141634 Eh
Thermal correction to Energy 0.151339 Eh
Thermal correction to Enthalpy 0.152283 Eh
Thermal correction to Gibbs Free Energy 0.105058 Eh
Sum of electronic and zero-point Energies -425.188532 Eh
Sum of electronic and thermal Energies -425.178827 Eh
Sum of electronic and thermal Enthalpies -425.177883 Eh
Sum of electronic and thermal Free Energies -425.225108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9654 3.1820 -3.5211 4.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8295 -38.9385 -21.8828 -0.1875 -1.9705 0.8708

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