GENERAL INFO

Title: ts3-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H8NO
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: -286.737077702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3825 -0.3419 -1.3325 1.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.6777 -30.3345 -29.2759 -0.0498 1.4967 -1.3194

JOB |

Energies

Energy Value Units
SCF Done: -286.737077702 Eh
Zero-point correction 0.112638 Eh
Thermal correction to Energy 0.121769 Eh
Thermal correction to Enthalpy 0.122713 Eh
Thermal correction to Gibbs Free Energy 0.079019 Eh
Sum of electronic and zero-point Energies -286.624439 Eh
Sum of electronic and thermal Energies -286.615308 Eh
Sum of electronic and thermal Enthalpies -286.614364 Eh
Sum of electronic and thermal Free Energies -286.658059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3825 -0.3419 -1.3325 1.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.6777 -30.3345 -29.2759 -0.0498 1.4967 -1.3194

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