GENERAL INFO

Title: OCH3_C2_35_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251190
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NOPd
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: -1605.67899505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2491 3.1692 0.0823 4.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6258 -128.7470 -122.3196 -15.0878 0.1016 -5.7124

JOB |

Energies

Energy Value Units
SCF Done: -1605.67899505 Eh
Zero-point correction 0.261300 Eh
Thermal correction to Energy 0.281933 Eh
Thermal correction to Enthalpy 0.282878 Eh
Thermal correction to Gibbs Free Energy 0.207861 Eh
Sum of electronic and zero-point Energies -1605.417695 Eh
Sum of electronic and thermal Energies -1605.397062 Eh
Sum of electronic and thermal Enthalpies -1605.396117 Eh
Sum of electronic and thermal Free Energies -1605.471134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2491 3.1692 0.0823 4.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6258 -128.7470 -122.3195 -15.0878 0.1016 -5.7124

Report data Creative Commons License
This HTML file Creative Commons License