GENERAL INFO

Title: OCH3_C2-C5_3_3_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251012
Program: Gaussian 16 ES64L-G16RevA.03
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: -1719.96222394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0203 0.5116 -1.5606 1.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7740 -145.8596 -132.9749 3.4332 -2.3679 13.7585

JOB |

Energies

Energy Value Units
SCF Done: -1719.96222394 Eh
Zero-point correction 0.292852 Eh
Thermal correction to Energy 0.316153 Eh
Thermal correction to Enthalpy 0.317098 Eh
Thermal correction to Gibbs Free Energy 0.235584 Eh
Sum of electronic and zero-point Energies -1719.669372 Eh
Sum of electronic and thermal Energies -1719.646071 Eh
Sum of electronic and thermal Enthalpies -1719.645126 Eh
Sum of electronic and thermal Free Energies -1719.726640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0203 0.5116 -1.5606 1.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7740 -145.8596 -132.9749 3.4332 -2.3679 13.7585

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