GENERAL INFO

Title: sm4-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338078
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: -347.887286909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1543 -0.7375 1.3026 10.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.2613 -30.7662 -30.4368 2.2552 0.4209 1.9062

JOB |

Energies

Energy Value Units
SCF Done: -347.887286909 Eh
Zero-point correction 0.106832 Eh
Thermal correction to Energy 0.114244 Eh
Thermal correction to Enthalpy 0.115188 Eh
Thermal correction to Gibbs Free Energy 0.075084 Eh
Sum of electronic and zero-point Energies -347.780455 Eh
Sum of electronic and thermal Energies -347.773043 Eh
Sum of electronic and thermal Enthalpies -347.772099 Eh
Sum of electronic and thermal Free Energies -347.812203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1543 -0.7375 1.3026 10.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.2613 -30.7662 -30.4368 2.2552 0.4209 1.9062

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