GENERAL INFO

Title: ts1-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C9H12NO2
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: -554.880132767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9491 5.7585 -0.0048 5.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1209 -17.1649 -68.5199 -3.4456 -0.0158 -0.0273

JOB |

Energies

Energy Value Units
SCF Done: -554.880132767 Eh
Zero-point correction 0.196208 Eh
Thermal correction to Energy 0.209089 Eh
Thermal correction to Enthalpy 0.210034 Eh
Thermal correction to Gibbs Free Energy 0.157144 Eh
Sum of electronic and zero-point Energies -554.683924 Eh
Sum of electronic and thermal Energies -554.671043 Eh
Sum of electronic and thermal Enthalpies -554.670099 Eh
Sum of electronic and thermal Free Energies -554.722989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9491 5.7585 -0.0048 5.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1209 -17.1649 -68.5199 -3.4456 -0.0158 -0.0273

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