GENERAL INFO

Title: ts1-2beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337983
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: -287.999676068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2062 0.2730 -0.3934 1.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.6596 -20.8032 -31.3912 5.9358 -1.0810 -0.8339

JOB |

Energies

Energy Value Units
SCF Done: -287.999676068 Eh
Zero-point correction 0.137091 Eh
Thermal correction to Energy 0.146458 Eh
Thermal correction to Enthalpy 0.147403 Eh
Thermal correction to Gibbs Free Energy 0.103175 Eh
Sum of electronic and zero-point Energies -287.862585 Eh
Sum of electronic and thermal Energies -287.853218 Eh
Sum of electronic and thermal Enthalpies -287.852274 Eh
Sum of electronic and thermal Free Energies -287.896501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2062 0.2730 -0.3934 1.2978

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.6596 -20.8032 -31.3912 5.9358 -1.0810 -0.8339

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