GENERAL INFO

Title: sm4-9beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H10FN2O
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: -594.910650527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6643 -1.9662 1.4515 8.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9771 -68.3659 -57.4679 -3.0481 0.3825 -0.1196

JOB |

Energies

Energy Value Units
SCF Done: -594.910650527 Eh
Zero-point correction 0.176621 Eh
Thermal correction to Energy 0.188448 Eh
Thermal correction to Enthalpy 0.189392 Eh
Thermal correction to Gibbs Free Energy 0.137215 Eh
Sum of electronic and zero-point Energies -594.734029 Eh
Sum of electronic and thermal Energies -594.722203 Eh
Sum of electronic and thermal Enthalpies -594.721259 Eh
Sum of electronic and thermal Free Energies -594.773436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6643 -1.9662 1.4515 8.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9771 -68.3659 -57.4679 -3.0481 0.3825 -0.1196

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