GENERAL INFO

Title: DMA_C2-C6_35_TS2_MN15_def2-QZVPP_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251364
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: -1760.65546722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6383 -3.4919 2.9791 5.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9238 -135.5421 -152.7672 -10.5712 14.2955 9.8039

JOB |

Energies

Energy Value Units
SCF Done: -1760.65546722 Eh
Zero-point correction 0.376977 Eh
Thermal correction to Energy 0.402680 Eh
Thermal correction to Enthalpy 0.403624 Eh
Thermal correction to Gibbs Free Energy 0.319422 Eh
Sum of electronic and zero-point Energies -1760.278491 Eh
Sum of electronic and thermal Energies -1760.252788 Eh
Sum of electronic and thermal Enthalpies -1760.251843 Eh
Sum of electronic and thermal Free Energies -1760.336045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6383 -3.4919 2.9791 5.8571

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9235 -135.5421 -152.7672 -10.5712 14.2955 9.8039

Report data Creative Commons License
This HTML file Creative Commons License