GENERAL INFO

Title: ts2-3beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H12NO
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: -365.379292482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9736 1.4613 0.0898 1.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3333 -21.5307 -42.1228 4.5586 1.0905 -0.3166

JOB |

Energies

Energy Value Units
SCF Done: -365.379292482 Eh
Zero-point correction 0.171368 Eh
Thermal correction to Energy 0.182610 Eh
Thermal correction to Enthalpy 0.183554 Eh
Thermal correction to Gibbs Free Energy 0.134265 Eh
Sum of electronic and zero-point Energies -365.207924 Eh
Sum of electronic and thermal Energies -365.196683 Eh
Sum of electronic and thermal Enthalpies -365.195739 Eh
Sum of electronic and thermal Free Energies -365.245027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9736 1.4613 0.0898 1.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3333 -21.5307 -42.1228 4.5586 1.0905 -0.3166

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