GENERAL INFO

Title: CH3_C4_3_5_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251036
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C11H17Cl2NPd
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: -1530.58645412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4004 -1.6897 1.7175 5.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7290 -130.1116 -112.0303 13.4059 -1.8591 8.2173

JOB |

Energies

Energy Value Units
SCF Done: -1530.58645412 Eh
Zero-point correction 0.256536 Eh
Thermal correction to Energy 0.275937 Eh
Thermal correction to Enthalpy 0.276881 Eh
Thermal correction to Gibbs Free Energy 0.205274 Eh
Sum of electronic and zero-point Energies -1530.329918 Eh
Sum of electronic and thermal Energies -1530.310517 Eh
Sum of electronic and thermal Enthalpies -1530.309573 Eh
Sum of electronic and thermal Free Energies -1530.381180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4004 -1.6897 1.7175 5.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7289 -130.1116 -112.0303 13.4060 -1.8591 8.2173

Report data Creative Commons License
This HTML file Creative Commons License