GENERAL INFO

Title: ts1-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C8H10NO
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: -440.376551367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9893 3.6322 -0.1073 3.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0549 -24.0387 -56.6751 2.6602 -3.2731 -1.1530

JOB |

Energies

Energy Value Units
SCF Done: -440.376551367 Eh
Zero-point correction 0.162929 Eh
Thermal correction to Energy 0.173387 Eh
Thermal correction to Enthalpy 0.174331 Eh
Thermal correction to Gibbs Free Energy 0.127097 Eh
Sum of electronic and zero-point Energies -440.213623 Eh
Sum of electronic and thermal Energies -440.203164 Eh
Sum of electronic and thermal Enthalpies -440.202220 Eh
Sum of electronic and thermal Free Energies -440.249454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9893 3.6322 -0.1073 3.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0549 -24.0387 -56.6751 2.6602 -3.2731 -1.1530

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