GENERAL INFO

Title: sm4-6beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H11FNO2
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: -501.692681825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9310 -9.5025 -1.5114 10.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3168 -32.0091 -46.7282 -13.6135 -1.5402 1.1011

JOB |

Energies

Energy Value Units
SCF Done: -501.692681825 Eh
Zero-point correction 0.168210 Eh
Thermal correction to Energy 0.179559 Eh
Thermal correction to Enthalpy 0.180503 Eh
Thermal correction to Gibbs Free Energy 0.130678 Eh
Sum of electronic and zero-point Energies -501.524472 Eh
Sum of electronic and thermal Energies -501.513123 Eh
Sum of electronic and thermal Enthalpies -501.512179 Eh
Sum of electronic and thermal Free Energies -501.562003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9310 -9.5025 -1.5114 10.0585

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.3168 -32.0091 -46.7282 -13.6135 -1.5402 1.1011

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