GENERAL INFO

Title: ts0-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338002
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: -286.736206060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1566 2.3149 -0.5634 2.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3726 -7.7633 -29.7933 3.6048 2.5382 1.8359

JOB |

Energies

Energy Value Units
SCF Done: -286.736206060 Eh
Zero-point correction 0.112380 Eh
Thermal correction to Energy 0.120664 Eh
Thermal correction to Enthalpy 0.121608 Eh
Thermal correction to Gibbs Free Energy 0.079587 Eh
Sum of electronic and zero-point Energies -286.623826 Eh
Sum of electronic and thermal Energies -286.615542 Eh
Sum of electronic and thermal Enthalpies -286.614598 Eh
Sum of electronic and thermal Free Energies -286.656619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1566 2.3149 -0.5634 2.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3726 -7.7633 -29.7933 3.6048 2.5382 1.8359

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