GENERAL INFO

Title: ts2-1beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C4H10NO
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: -288.005113039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 -0.4033 0.4331 0.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5898 -28.8794 -30.8064 2.5062 -1.6991 -0.7204

JOB |

Energies

Energy Value Units
SCF Done: -288.005113039 Eh
Zero-point correction 0.137153 Eh
Thermal correction to Energy 0.146433 Eh
Thermal correction to Enthalpy 0.147377 Eh
Thermal correction to Gibbs Free Energy 0.103892 Eh
Sum of electronic and zero-point Energies -287.867960 Eh
Sum of electronic and thermal Energies -287.858680 Eh
Sum of electronic and thermal Enthalpies -287.857736 Eh
Sum of electronic and thermal Free Energies -287.901221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1474 -0.4033 0.4331 0.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.5898 -28.8794 -30.8064 2.5062 -1.6991 -0.7204

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