GENERAL INFO

Title: OCH3_C4_33_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251252
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: -1605.68722323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9773 -3.2880 1.5652 4.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6553 -129.6694 -121.9587 -3.6789 -8.6385 -10.1702

JOB |

Energies

Energy Value Units
SCF Done: -1605.68722323 Eh
Zero-point correction 0.261388 Eh
Thermal correction to Energy 0.281974 Eh
Thermal correction to Enthalpy 0.282919 Eh
Thermal correction to Gibbs Free Energy 0.207914 Eh
Sum of electronic and zero-point Energies -1605.425835 Eh
Sum of electronic and thermal Energies -1605.405249 Eh
Sum of electronic and thermal Enthalpies -1605.404305 Eh
Sum of electronic and thermal Free Energies -1605.479310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9773 -3.2880 1.5652 4.1438

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6553 -129.6693 -121.9587 -3.6789 -8.6385 -10.1702

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