GENERAL INFO

Title: Parent_35_TS2_MN15_def2-SVP_SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251361
Program: Gaussian 16 EM64M-G16RevA.03
Author: Ahmed, Yusef
Formula: C10H15Cl2NPd
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: -1491.39098581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3557 -1.7065 -2.5550 5.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5148 -130.3949 -102.4322 -11.1964 2.6921 -2.4969

JOB |

Energies

Energy Value Units
SCF Done: -1491.39098581 Eh
Zero-point correction 0.228815 Eh
Thermal correction to Energy 0.246726 Eh
Thermal correction to Enthalpy 0.247670 Eh
Thermal correction to Gibbs Free Energy 0.180582 Eh
Sum of electronic and zero-point Energies -1491.162171 Eh
Sum of electronic and thermal Energies -1491.144260 Eh
Sum of electronic and thermal Enthalpies -1491.143316 Eh
Sum of electronic and thermal Free Energies -1491.210404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3557 -1.7065 -2.5550 5.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5147 -130.3949 -102.4322 -11.1964 2.6921 -2.4969

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