GENERAL INFO

Title: NH2_C2-C6_33_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251307
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H17Cl2N3Pd
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: -1601.85582780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2524 -1.2994 0.5481 2.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1945 -131.2479 -118.8136 6.3119 -8.0628 -9.4108

JOB |

Energies

Energy Value Units
SCF Done: -1601.85582780 Eh
Zero-point correction 0.261075 Eh
Thermal correction to Energy 0.282152 Eh
Thermal correction to Enthalpy 0.283096 Eh
Thermal correction to Gibbs Free Energy 0.207734 Eh
Sum of electronic and zero-point Energies -1601.594753 Eh
Sum of electronic and thermal Energies -1601.573676 Eh
Sum of electronic and thermal Enthalpies -1601.572732 Eh
Sum of electronic and thermal Free Energies -1601.648094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2524 -1.2994 0.5481 2.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1945 -131.2479 -118.8136 6.3119 -8.0628 -9.4108

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