GENERAL INFO

Title: DMA_C2-C6_35_TS2_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251331
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C14H25Cl2N3Pd
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: -1758.77560761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3078 -3.5170 3.1736 5.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2762 -133.6503 -149.2433 -11.0567 14.0339 8.0075

JOB |

Energies

Energy Value Units
SCF Done: -1758.77560761 Eh
Zero-point correction 0.377215 Eh
Thermal correction to Energy 0.402776 Eh
Thermal correction to Enthalpy 0.403720 Eh
Thermal correction to Gibbs Free Energy 0.319914 Eh
Sum of electronic and zero-point Energies -1758.398392 Eh
Sum of electronic and thermal Energies -1758.372832 Eh
Sum of electronic and thermal Enthalpies -1758.371887 Eh
Sum of electronic and thermal Free Energies -1758.455693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3078 -3.5170 3.1736 5.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2762 -133.6503 -149.2433 -11.0567 14.0339 8.0075

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