GENERAL INFO

Title: NH2_C4_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251283
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C10H16Cl2N2Pd
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: -1546.66210019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8174 0.9469 -1.5848 6.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1517 -128.8517 -115.2858 -10.5902 8.3238 4.0019

JOB |

Energies

Energy Value Units
SCF Done: -1546.66210019 Eh
Zero-point correction 0.245550 Eh
Thermal correction to Energy 0.265597 Eh
Thermal correction to Enthalpy 0.266542 Eh
Thermal correction to Gibbs Free Energy 0.193694 Eh
Sum of electronic and zero-point Energies -1546.416550 Eh
Sum of electronic and thermal Energies -1546.396503 Eh
Sum of electronic and thermal Enthalpies -1546.395559 Eh
Sum of electronic and thermal Free Energies -1546.468406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8174 0.9469 -1.5848 6.1033

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1519 -128.8518 -115.2858 -10.5902 8.3238 4.0019

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