GENERAL INFO

Title: OH_C4_3_5_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251041
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H15Cl2NOPd
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: -1566.46486117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0569 -3.0083 1.0254 5.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5666 -128.8008 -112.8982 -5.8717 2.5151 -4.8039

JOB |

Energies

Energy Value Units
SCF Done: -1566.46486117 Eh
Zero-point correction 0.233773 Eh
Thermal correction to Energy 0.252791 Eh
Thermal correction to Enthalpy 0.253735 Eh
Thermal correction to Gibbs Free Energy 0.181649 Eh
Sum of electronic and zero-point Energies -1566.231088 Eh
Sum of electronic and thermal Energies -1566.212070 Eh
Sum of electronic and thermal Enthalpies -1566.211126 Eh
Sum of electronic and thermal Free Energies -1566.283212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0569 -3.0083 1.0254 5.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5667 -128.8009 -112.8982 -5.8717 2.5151 -4.8039

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