GENERAL INFO

Title: ts2-10beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C10H14NO2
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: -594.191364180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4232 4.7996 0.4340 5.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1118 -28.8125 -72.4992 2.1539 0.0430 4.6818

JOB |

Energies

Energy Value Units
SCF Done: -594.191364180 Eh
Zero-point correction 0.226910 Eh
Thermal correction to Energy 0.240547 Eh
Thermal correction to Enthalpy 0.241491 Eh
Thermal correction to Gibbs Free Energy 0.187010 Eh
Sum of electronic and zero-point Energies -593.964454 Eh
Sum of electronic and thermal Energies -593.950817 Eh
Sum of electronic and thermal Enthalpies -593.949873 Eh
Sum of electronic and thermal Free Energies -594.004355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4232 4.7996 0.4340 5.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1118 -28.8125 -72.4992 2.1539 0.0430 4.6818

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