GENERAL INFO

Title: DMA_C2-C6_3_5_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251129
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: -1758.78844862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2800 -5.4303 2.2739 9.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5858 -139.5125 -151.8624 -7.9609 15.3255 6.5295

JOB |

Energies

Energy Value Units
SCF Done: -1758.78844862 Eh
Zero-point correction 0.378091 Eh
Thermal correction to Energy 0.403564 Eh
Thermal correction to Enthalpy 0.404508 Eh
Thermal correction to Gibbs Free Energy 0.320415 Eh
Sum of electronic and zero-point Energies -1758.410357 Eh
Sum of electronic and thermal Energies -1758.384885 Eh
Sum of electronic and thermal Enthalpies -1758.383941 Eh
Sum of electronic and thermal Free Energies -1758.468034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2800 -5.4303 2.2739 9.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5858 -139.5125 -151.8624 -7.9609 15.3255 6.5295

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