GENERAL INFO

Title: NH2_C2-C5_3_5_TS1_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251019
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: -1601.87029139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3831 -4.7370 -2.7839 6.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5371 -109.6480 -136.9357 -6.0977 6.3199 -5.1491

JOB |

Energies

Energy Value Units
SCF Done: -1601.87029139 Eh
Zero-point correction 0.262882 Eh
Thermal correction to Energy 0.283498 Eh
Thermal correction to Enthalpy 0.284442 Eh
Thermal correction to Gibbs Free Energy 0.210331 Eh
Sum of electronic and zero-point Energies -1601.607410 Eh
Sum of electronic and thermal Energies -1601.586794 Eh
Sum of electronic and thermal Enthalpies -1601.585849 Eh
Sum of electronic and thermal Free Energies -1601.659960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3831 -4.7370 -2.7839 6.4525

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5371 -109.6480 -136.9357 -6.0977 6.3199 -5.1491

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