GENERAL INFO

Title: ts1-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C3H8NO
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: -248.689833584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5784 -0.9737 -0.0571 1.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.3005 -21.2991 -25.4603 4.3079 1.2651 0.4558

JOB |

Energies

Energy Value Units
SCF Done: -248.689833584 Eh
Zero-point correction 0.107835 Eh
Thermal correction to Energy 0.115996 Eh
Thermal correction to Enthalpy 0.116940 Eh
Thermal correction to Gibbs Free Energy 0.076457 Eh
Sum of electronic and zero-point Energies -248.581999 Eh
Sum of electronic and thermal Energies -248.573838 Eh
Sum of electronic and thermal Enthalpies -248.572894 Eh
Sum of electronic and thermal Free Energies -248.613377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5784 -0.9737 -0.0571 1.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.3005 -21.2991 -25.4603 4.3079 1.2651 0.4558

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