GENERAL INFO

Title: NH2_C2_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251369
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H16Cl2N2Pd
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: -1546.62955872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0580 -3.4855 0.1070 5.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2420 -126.0126 -111.8195 -2.4962 8.7154 8.5607

JOB |

Energies

Energy Value Units
SCF Done: -1546.62955872 Eh
Zero-point correction 0.246182 Eh
Thermal correction to Energy 0.265409 Eh
Thermal correction to Enthalpy 0.266353 Eh
Thermal correction to Gibbs Free Energy 0.193830 Eh
Sum of electronic and zero-point Energies -1546.383377 Eh
Sum of electronic and thermal Energies -1546.364150 Eh
Sum of electronic and thermal Enthalpies -1546.363206 Eh
Sum of electronic and thermal Free Energies -1546.435729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0580 -3.4855 0.1070 5.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2419 -126.0126 -111.8194 -2.4962 8.7154 8.5607

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