GENERAL INFO

Title: Parent_33_TS_MN15_def2-SVP_SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251228
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: -1491.39353188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4099 -2.5454 1.6145 3.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4351 -128.6417 -105.3207 4.1829 -8.4263 -5.2083

JOB |

Energies

Energy Value Units
SCF Done: -1491.39353188 Eh
Zero-point correction 0.227712 Eh
Thermal correction to Energy 0.245811 Eh
Thermal correction to Enthalpy 0.246755 Eh
Thermal correction to Gibbs Free Energy 0.179178 Eh
Sum of electronic and zero-point Energies -1491.165820 Eh
Sum of electronic and thermal Energies -1491.147721 Eh
Sum of electronic and thermal Enthalpies -1491.146777 Eh
Sum of electronic and thermal Free Energies -1491.214354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4099 -2.5454 1.6145 3.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4352 -128.6417 -105.3207 4.1829 -8.4263 -5.2083

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