GENERAL INFO

Title: DMA_C2-C5_33_TS_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251358
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: -1758.72395652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8777 0.7587 0.4249 2.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5738 -155.7224 -146.4168 -3.6206 -1.5889 -6.7701

JOB |

Energies

Energy Value Units
SCF Done: -1758.72395652 Eh
Zero-point correction 0.373528 Eh
Thermal correction to Energy 0.399738 Eh
Thermal correction to Enthalpy 0.400682 Eh
Thermal correction to Gibbs Free Energy 0.313688 Eh
Sum of electronic and zero-point Energies -1758.350429 Eh
Sum of electronic and thermal Energies -1758.324219 Eh
Sum of electronic and thermal Enthalpies -1758.323274 Eh
Sum of electronic and thermal Free Energies -1758.410269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8777 0.7587 0.4249 2.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5738 -155.7224 -146.4168 -3.6206 -1.5889 -6.7701

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