GENERAL INFO

Title: sm4-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H10F2NO
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: -525.716912346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3797 -5.6209 -0.4043 9.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2728 -42.4925 -44.7021 -19.0706 -3.7568 -1.5896

JOB |

Energies

Energy Value Units
SCF Done: -525.716912346 Eh
Zero-point correction 0.157098 Eh
Thermal correction to Energy 0.167835 Eh
Thermal correction to Enthalpy 0.168779 Eh
Thermal correction to Gibbs Free Energy 0.119724 Eh
Sum of electronic and zero-point Energies -525.559814 Eh
Sum of electronic and thermal Energies -525.549078 Eh
Sum of electronic and thermal Enthalpies -525.548134 Eh
Sum of electronic and thermal Free Energies -525.597188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3797 -5.6209 -0.4043 9.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2728 -42.4925 -44.7021 -19.0706 -3.7568 -1.5896

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