GENERAL INFO

Title: sm4-1bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H11FNO2
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: -463.662388607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8575 -0.2707 -1.0819 9.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6228 -34.0540 -41.3571 12.4147 0.7269 -2.4027

JOB |

Energies

Energy Value Units
SCF Done: -463.662388607 Eh
Zero-point correction 0.159544 Eh
Thermal correction to Energy 0.171246 Eh
Thermal correction to Enthalpy 0.172190 Eh
Thermal correction to Gibbs Free Energy 0.120412 Eh
Sum of electronic and zero-point Energies -463.502845 Eh
Sum of electronic and thermal Energies -463.491142 Eh
Sum of electronic and thermal Enthalpies -463.490198 Eh
Sum of electronic and thermal Free Energies -463.541977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8575 -0.2707 -1.0819 9.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.6228 -34.0540 -41.3571 12.4147 0.7269 -2.4027

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