GENERAL INFO

Title: OCH3_C2_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251378
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: -1605.67946941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7225 -3.6639 2.0819 5.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8554 -121.6491 -119.5292 -20.1707 0.7947 2.3411

JOB |

Energies

Energy Value Units
SCF Done: -1605.67946941 Eh
Zero-point correction 0.263269 Eh
Thermal correction to Energy 0.283254 Eh
Thermal correction to Enthalpy 0.284198 Eh
Thermal correction to Gibbs Free Energy 0.211770 Eh
Sum of electronic and zero-point Energies -1605.416201 Eh
Sum of electronic and thermal Energies -1605.396216 Eh
Sum of electronic and thermal Enthalpies -1605.395272 Eh
Sum of electronic and thermal Free Energies -1605.467699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7225 -3.6639 2.0819 5.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8554 -121.6491 -119.5292 -20.1707 0.7947 2.3411

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