GENERAL INFO

Title: DMA_C2-C6_35_product_MN15_def2-QZVPP_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251290
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: -1760.69704096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3332 1.3536 3.6893 4.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4447 -152.6125 -147.0672 -10.1836 -4.8640 -11.0818

JOB |

Energies

Energy Value Units
SCF Done: -1760.69704096 Eh
Zero-point correction 0.376480 Eh
Thermal correction to Energy 0.403710 Eh
Thermal correction to Enthalpy 0.404654 Eh
Thermal correction to Gibbs Free Energy 0.316124 Eh
Sum of electronic and zero-point Energies -1760.320561 Eh
Sum of electronic and thermal Energies -1760.293331 Eh
Sum of electronic and thermal Enthalpies -1760.292387 Eh
Sum of electronic and thermal Free Energies -1760.380917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3331 1.3535 3.6893 4.1497

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4445 -152.6125 -147.0671 -10.1837 -4.8638 -11.0819

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