GENERAL INFO

Title: DMA_C2-C5_3_5_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251082
Program: Gaussian 16 ES64L-G16RevA.03
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: -1758.78021022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8533 7.1382 -1.6068 9.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6622 -141.5836 -149.3480 -3.0080 -10.6294 6.2795

JOB |

Energies

Energy Value Units
SCF Done: -1758.78021022 Eh
Zero-point correction 0.378731 Eh
Thermal correction to Energy 0.403960 Eh
Thermal correction to Enthalpy 0.404904 Eh
Thermal correction to Gibbs Free Energy 0.321671 Eh
Sum of electronic and zero-point Energies -1758.401479 Eh
Sum of electronic and thermal Energies -1758.376251 Eh
Sum of electronic and thermal Enthalpies -1758.375306 Eh
Sum of electronic and thermal Free Energies -1758.458539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8533 7.1382 -1.6068 9.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6621 -141.5836 -149.3480 -3.0080 -10.6294 6.2795

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