GENERAL INFO

Title: NH2_C2-C6_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251274
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H17Cl2N3Pd
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: -1601.92180132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0380 0.2915 1.7926 3.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3700 -135.8520 -114.7997 2.0800 -11.5293 -3.2623

JOB |

Energies

Energy Value Units
SCF Done: -1601.92180132 Eh
Zero-point correction 0.263050 Eh
Thermal correction to Energy 0.284676 Eh
Thermal correction to Enthalpy 0.285620 Eh
Thermal correction to Gibbs Free Energy 0.208810 Eh
Sum of electronic and zero-point Energies -1601.658751 Eh
Sum of electronic and thermal Energies -1601.637125 Eh
Sum of electronic and thermal Enthalpies -1601.636181 Eh
Sum of electronic and thermal Free Energies -1601.712992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0380 0.2915 1.7926 3.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3701 -135.8520 -114.7997 2.0800 -11.5293 -3.2622

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