GENERAL INFO

Title: NH2_C4_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251300
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: -1546.66752661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9436 -1.7175 0.4853 6.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4804 -130.8521 -115.6295 -8.1305 2.9692 2.2322

JOB |

Energies

Energy Value Units
SCF Done: -1546.66752661 Eh
Zero-point correction 0.245974 Eh
Thermal correction to Energy 0.266057 Eh
Thermal correction to Enthalpy 0.267001 Eh
Thermal correction to Gibbs Free Energy 0.194207 Eh
Sum of electronic and zero-point Energies -1546.421553 Eh
Sum of electronic and thermal Energies -1546.401470 Eh
Sum of electronic and thermal Enthalpies -1546.400526 Eh
Sum of electronic and thermal Free Energies -1546.473319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9436 -1.7175 0.4853 6.2058

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4804 -130.8521 -115.6295 -8.1305 2.9692 2.2322

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