GENERAL INFO

Title: DMA_C2-C6_3_5_TS2_MN15_def2-QZVPP_SMD_chloroform
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251131
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: -1760.69886721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6980 -1.5174 -2.8730 8.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3213 -121.5988 -171.2778 -2.1414 14.6311 -6.4058

JOB |

Energies

Energy Value Units
SCF Done: -1760.69886721 Eh
Zero-point correction 0.376150 Eh
Thermal correction to Energy 0.402326 Eh
Thermal correction to Enthalpy 0.403270 Eh
Thermal correction to Gibbs Free Energy 0.317855 Eh
Sum of electronic and zero-point Energies -1760.322717 Eh
Sum of electronic and thermal Energies -1760.296541 Eh
Sum of electronic and thermal Enthalpies -1760.295597 Eh
Sum of electronic and thermal Free Energies -1760.381012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6980 -1.5174 -2.8730 8.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3217 -121.5989 -171.2779 -2.1413 14.6311 -6.4059

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