GENERAL INFO

Title: sm0-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H7FNO
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: -347.886321507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7533 -0.3842 0.2590 7.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8435 -26.7350 -29.1751 -12.6658 -0.2226 -1.2189

JOB |

Energies

Energy Value Units
SCF Done: -347.886321507 Eh
Zero-point correction 0.106810 Eh
Thermal correction to Energy 0.114140 Eh
Thermal correction to Enthalpy 0.115084 Eh
Thermal correction to Gibbs Free Energy 0.074909 Eh
Sum of electronic and zero-point Energies -347.779512 Eh
Sum of electronic and thermal Energies -347.772182 Eh
Sum of electronic and thermal Enthalpies -347.771238 Eh
Sum of electronic and thermal Free Energies -347.811413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7533 -0.3842 0.2590 7.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8435 -26.7350 -29.1751 -12.6658 -0.2226 -1.2189

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