GENERAL INFO

Title: NH2_C2-C5_3_5_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251007
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: -1601.91788159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7915 -0.2853 1.0812 3.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3037 -138.4864 -119.7446 12.9859 -2.9110 1.2881

JOB |

Energies

Energy Value Units
SCF Done: -1601.91788159 Eh
Zero-point correction 0.263252 Eh
Thermal correction to Energy 0.284694 Eh
Thermal correction to Enthalpy 0.285638 Eh
Thermal correction to Gibbs Free Energy 0.209858 Eh
Sum of electronic and zero-point Energies -1601.654630 Eh
Sum of electronic and thermal Energies -1601.633188 Eh
Sum of electronic and thermal Enthalpies -1601.632243 Eh
Sum of electronic and thermal Free Energies -1601.708023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7915 -0.2853 1.0812 3.9529

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3037 -138.4864 -119.7446 12.9859 -2.9110 1.2881

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