GENERAL INFO

Title: OCH3_C2-C5_3_5_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251075
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H19Cl2NO2Pd
Calculation type: Geometry optimization TS
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1719.98496833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0210 -2.2833 -2.1463 3.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5033 -133.3866 -133.6404 9.6648 7.7046 1.4454

JOB |

Energies

Energy Value Units
SCF Done: -1719.98496833 Eh
Zero-point correction 0.296203 Eh
Thermal correction to Energy 0.318723 Eh
Thermal correction to Enthalpy 0.319667 Eh
Thermal correction to Gibbs Free Energy 0.241376 Eh
Sum of electronic and zero-point Energies -1719.688765 Eh
Sum of electronic and thermal Energies -1719.666245 Eh
Sum of electronic and thermal Enthalpies -1719.665301 Eh
Sum of electronic and thermal Free Energies -1719.743592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0210 -2.2833 -2.1463 3.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5033 -133.3866 -133.6404 9.6648 7.7046 1.4454

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