GENERAL INFO

Title: DMA_C2-C6_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251291
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C14H25Cl2N3Pd
Calculation type: Geometry optimization Minimum
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: -1758.78436802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1688 -1.2336 3.6438 5.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5722 -151.3572 -145.2458 -16.4887 18.0218 1.7800

JOB |

Energies

Energy Value Units
SCF Done: -1758.78436802 Eh
Zero-point correction 0.374862 Eh
Thermal correction to Energy 0.401583 Eh
Thermal correction to Enthalpy 0.402527 Eh
Thermal correction to Gibbs Free Energy 0.314967 Eh
Sum of electronic and zero-point Energies -1758.409506 Eh
Sum of electronic and thermal Energies -1758.382785 Eh
Sum of electronic and thermal Enthalpies -1758.381841 Eh
Sum of electronic and thermal Free Energies -1758.469401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1688 -1.2336 3.6438 5.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5722 -151.3572 -145.2458 -16.4887 18.0218 1.7800

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