GENERAL INFO

Title: DMA_C2-C6_33_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251304
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: -1758.73862199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3579 0.5064 -0.1708 1.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2907 -152.4689 -148.1837 12.1102 -7.4828 7.9538

JOB |

Energies

Energy Value Units
SCF Done: -1758.73862199 Eh
Zero-point correction 0.374090 Eh
Thermal correction to Energy 0.399981 Eh
Thermal correction to Enthalpy 0.400926 Eh
Thermal correction to Gibbs Free Energy 0.315804 Eh
Sum of electronic and zero-point Energies -1758.364532 Eh
Sum of electronic and thermal Energies -1758.338641 Eh
Sum of electronic and thermal Enthalpies -1758.337696 Eh
Sum of electronic and thermal Free Energies -1758.422818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3579 0.5064 -0.1708 1.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2908 -152.4689 -148.1837 12.1102 -7.4828 7.9538

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