GENERAL INFO

Title: ts1-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C2H6NO
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: -209.352202589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5279 -1.1916 -0.1020 1.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
0.2214 -20.8592 -19.7784 0.4686 -0.1662 -0.0793

JOB |

Energies

Energy Value Units
SCF Done: -209.352202589 Eh
Zero-point correction 0.078610 Eh
Thermal correction to Energy 0.085461 Eh
Thermal correction to Enthalpy 0.086405 Eh
Thermal correction to Gibbs Free Energy 0.049409 Eh
Sum of electronic and zero-point Energies -209.273593 Eh
Sum of electronic and thermal Energies -209.266742 Eh
Sum of electronic and thermal Enthalpies -209.265798 Eh
Sum of electronic and thermal Free Energies -209.302794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5279 -1.1915 -0.1020 1.9403

Quadrupole moment

XX YY ZZ XY XZ YZ
0.2214 -20.8592 -19.7784 0.4686 -0.1662 -0.0793

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