GENERAL INFO

Title: sm5-4beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H8F4NO
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: -724.165704649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7966 -7.1955 1.5619 10.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6042 -43.7076 -53.6080 -22.4045 -4.7380 2.3916

JOB |

Energies

Energy Value Units
SCF Done: -724.165704649 Eh
Zero-point correction 0.141408 Eh
Thermal correction to Energy 0.153191 Eh
Thermal correction to Enthalpy 0.154135 Eh
Thermal correction to Gibbs Free Energy 0.102351 Eh
Sum of electronic and zero-point Energies -724.024297 Eh
Sum of electronic and thermal Energies -724.012513 Eh
Sum of electronic and thermal Enthalpies -724.011569 Eh
Sum of electronic and thermal Free Energies -724.063353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7966 -7.1955 1.5619 10.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6042 -43.7076 -53.6080 -22.4045 -4.7380 2.3916

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