GENERAL INFO

Title: ts2-1bbeckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H12NO2
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: -364.435647836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7094 -0.6334 -0.0396 1.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
0.5939 -35.8871 -32.0631 -1.5916 -4.2531 -0.6461

JOB |

Energies

Energy Value Units
SCF Done: -364.435647836 Eh
Zero-point correction 0.161865 Eh
Thermal correction to Energy 0.174546 Eh
Thermal correction to Enthalpy 0.175490 Eh
Thermal correction to Gibbs Free Energy 0.122522 Eh
Sum of electronic and zero-point Energies -364.273783 Eh
Sum of electronic and thermal Energies -364.261102 Eh
Sum of electronic and thermal Enthalpies -364.260158 Eh
Sum of electronic and thermal Free Energies -364.313126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7094 -0.6334 -0.0396 1.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
0.5939 -35.8871 -32.0631 -1.5916 -4.2531 -0.6461

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