GENERAL INFO

Title: Parent_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251353
Program: Gaussian 16 ES64L-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: -1491.34956106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6020 -1.2526 2.1439 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0058 -124.4921 -110.4719 -3.9331 8.1619 -1.3697

JOB |

Energies

Energy Value Units
SCF Done: -1491.34956106 Eh
Zero-point correction 0.227584 Eh
Thermal correction to Energy 0.245246 Eh
Thermal correction to Enthalpy 0.246190 Eh
Thermal correction to Gibbs Free Energy 0.179942 Eh
Sum of electronic and zero-point Energies -1491.121977 Eh
Sum of electronic and thermal Energies -1491.104316 Eh
Sum of electronic and thermal Enthalpies -1491.103371 Eh
Sum of electronic and thermal Free Energies -1491.169619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6020 -1.2526 2.1439 2.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0059 -124.4921 -110.4719 -3.9331 8.1619 -1.3697

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