GENERAL INFO

Title: sm1-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H9FNO
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: -387.209441633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9364 -1.1090 0.1737 7.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9244 -25.7797 -35.3489 -15.1787 -0.7338 -1.0852

JOB |

Energies

Energy Value Units
SCF Done: -387.209441633 Eh
Zero-point correction 0.135375 Eh
Thermal correction to Energy 0.144091 Eh
Thermal correction to Enthalpy 0.145035 Eh
Thermal correction to Gibbs Free Energy 0.101884 Eh
Sum of electronic and zero-point Energies -387.074067 Eh
Sum of electronic and thermal Energies -387.065350 Eh
Sum of electronic and thermal Enthalpies -387.064406 Eh
Sum of electronic and thermal Free Energies -387.107558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9364 -1.1090 0.1737 7.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9244 -25.7797 -35.3489 -15.1787 -0.7338 -1.0852

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