GENERAL INFO

Title: OCH3_C4_3_3_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251110
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: -1605.68990105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6988 -2.0939 -0.8196 2.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9507 -131.8202 -122.7130 -2.6061 -8.9317 -0.7706

JOB |

Energies

Energy Value Units
SCF Done: -1605.68990105 Eh
Zero-point correction 0.261801 Eh
Thermal correction to Energy 0.282118 Eh
Thermal correction to Enthalpy 0.283063 Eh
Thermal correction to Gibbs Free Energy 0.209490 Eh
Sum of electronic and zero-point Energies -1605.428100 Eh
Sum of electronic and thermal Energies -1605.407783 Eh
Sum of electronic and thermal Enthalpies -1605.406839 Eh
Sum of electronic and thermal Free Energies -1605.480411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6988 -2.0939 -0.8196 2.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9507 -131.8201 -122.7129 -2.6061 -8.9317 -0.7706

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