GENERAL INFO

Title: OCH3_C4_3_5_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251010
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: -1605.67947008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7159 -3.6491 2.0785 5.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7946 -121.6687 -119.5357 20.1378 -0.7908 2.3424

JOB |

Energies

Energy Value Units
SCF Done: -1605.67947008 Eh
Zero-point correction 0.263268 Eh
Thermal correction to Energy 0.283252 Eh
Thermal correction to Enthalpy 0.284196 Eh
Thermal correction to Gibbs Free Energy 0.211828 Eh
Sum of electronic and zero-point Energies -1605.416202 Eh
Sum of electronic and thermal Energies -1605.396218 Eh
Sum of electronic and thermal Enthalpies -1605.395274 Eh
Sum of electronic and thermal Free Energies -1605.467642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7159 -3.6491 2.0785 5.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7946 -121.6687 -119.5357 20.1378 -0.7908 2.3424

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