GENERAL INFO

Title: DMA_C2-C6_35_product_MN15_def2-QZVPP_SMD_chloroform
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251335
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: -1760.73390431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2152 -0.9268 5.3831 5.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1864 -154.4470 -144.5794 -8.8654 4.7417 14.6193

JOB |

Energies

Energy Value Units
SCF Done: -1760.73390431 Eh
Zero-point correction 0.376281 Eh
Thermal correction to Energy 0.403491 Eh
Thermal correction to Enthalpy 0.404435 Eh
Thermal correction to Gibbs Free Energy 0.314954 Eh
Sum of electronic and zero-point Energies -1760.357624 Eh
Sum of electronic and thermal Energies -1760.330413 Eh
Sum of electronic and thermal Enthalpies -1760.329469 Eh
Sum of electronic and thermal Free Energies -1760.418950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2152 -0.9268 5.3831 5.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1867 -154.4470 -144.5795 -8.8653 4.7417 14.6193

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