GENERAL INFO

Title: DMA_C2-C6_35_TS1_MN15_def2-QZVPP_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251271
Program: Gaussian 16 ES64L-G16RevC.01
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: -1760.64018077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3637 -3.7450 2.2076 4.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0832 -142.9241 -156.9335 -9.0534 14.4592 6.8804

JOB |

Energies

Energy Value Units
SCF Done: -1760.64018077 Eh
Zero-point correction 0.374743 Eh
Thermal correction to Energy 0.400822 Eh
Thermal correction to Enthalpy 0.401766 Eh
Thermal correction to Gibbs Free Energy 0.315896 Eh
Sum of electronic and zero-point Energies -1760.265438 Eh
Sum of electronic and thermal Energies -1760.239358 Eh
Sum of electronic and thermal Enthalpies -1760.238414 Eh
Sum of electronic and thermal Free Energies -1760.324285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3637 -3.7450 2.2076 4.9483

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0830 -142.9241 -156.9336 -9.0532 14.4592 6.8804

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