GENERAL INFO

Title: ts4-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C5H11FNO
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: -426.509587989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8600 -0.4237 -0.3065 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0721 -34.7512 -40.2033 6.4799 0.4598 -0.3248

JOB |

Energies

Energy Value Units
SCF Done: -426.509587989 Eh
Zero-point correction 0.158965 Eh
Thermal correction to Energy 0.170181 Eh
Thermal correction to Enthalpy 0.171125 Eh
Thermal correction to Gibbs Free Energy 0.121927 Eh
Sum of electronic and zero-point Energies -426.350623 Eh
Sum of electronic and thermal Energies -426.339407 Eh
Sum of electronic and thermal Enthalpies -426.338463 Eh
Sum of electronic and thermal Free Energies -426.387661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8600 -0.4237 -0.3065 3.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0721 -34.7512 -40.2033 6.4799 0.4598 -0.3248

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