GENERAL INFO

Title: ts0-8beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C7H8NO
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: -401.052460601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1728 3.4448 0.0078 3.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9632 -12.4927 -51.6927 2.4454 -0.0223 0.0257

JOB |

Energies

Energy Value Units
SCF Done: -401.052460601 Eh
Zero-point correction 0.132755 Eh
Thermal correction to Energy 0.141708 Eh
Thermal correction to Enthalpy 0.142652 Eh
Thermal correction to Gibbs Free Energy 0.098720 Eh
Sum of electronic and zero-point Energies -400.919705 Eh
Sum of electronic and thermal Energies -400.910753 Eh
Sum of electronic and thermal Enthalpies -400.909809 Eh
Sum of electronic and thermal Free Energies -400.953740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1728 3.4448 0.0078 3.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9632 -12.4927 -51.6927 2.4454 -0.0223 0.0257

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