GENERAL INFO

Title: sm5-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H8F3N2O
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: -793.359107568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1226 -4.0475 3.3439 9.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8177 -68.2746 -65.7236 -9.8365 0.7888 2.6002

JOB |

Energies

Energy Value Units
SCF Done: -793.359107568 Eh
Zero-point correction 0.160816 Eh
Thermal correction to Energy 0.173537 Eh
Thermal correction to Enthalpy 0.174482 Eh
Thermal correction to Gibbs Free Energy 0.119955 Eh
Sum of electronic and zero-point Energies -793.198291 Eh
Sum of electronic and thermal Energies -793.185570 Eh
Sum of electronic and thermal Enthalpies -793.184626 Eh
Sum of electronic and thermal Free Energies -793.239152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1226 -4.0475 3.3439 9.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8177 -68.2746 -65.7236 -9.8365 0.7888 2.6002

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