GENERAL INFO

Title: OCH3_C2_3_3_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251027
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: -1605.67168316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1079 -0.8556 0.2115 2.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6963 -131.0131 -119.1166 6.0715 -5.4610 -4.6789

JOB |

Energies

Energy Value Units
SCF Done: -1605.67168316 Eh
Zero-point correction 0.261220 Eh
Thermal correction to Energy 0.281707 Eh
Thermal correction to Enthalpy 0.282651 Eh
Thermal correction to Gibbs Free Energy 0.208299 Eh
Sum of electronic and zero-point Energies -1605.410463 Eh
Sum of electronic and thermal Energies -1605.389976 Eh
Sum of electronic and thermal Enthalpies -1605.389032 Eh
Sum of electronic and thermal Free Energies -1605.463384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1079 -0.8556 0.2115 2.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6963 -131.0131 -119.1166 6.0715 -5.4610 -4.6789

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