GENERAL INFO

Title: ts4-10bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H15FNO3
Calculation type: Geometry optimization TS
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: -769.819847542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4280 0.1840 3.9880 4.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4208 -80.4632 -53.4242 1.0931 11.5317 -7.8347

JOB |

Energies

Energy Value Units
SCF Done: -769.819847542 Eh
Zero-point correction 0.242046 Eh
Thermal correction to Energy 0.260811 Eh
Thermal correction to Enthalpy 0.261755 Eh
Thermal correction to Gibbs Free Energy 0.192628 Eh
Sum of electronic and zero-point Energies -769.577802 Eh
Sum of electronic and thermal Energies -769.559037 Eh
Sum of electronic and thermal Enthalpies -769.558092 Eh
Sum of electronic and thermal Free Energies -769.627219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4280 0.1840 3.9880 4.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.4208 -80.4632 -53.4242 1.0931 11.5317 -7.8347

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