GENERAL INFO

Title: NH2_C2_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251345
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: -1546.66254414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2461 0.1350 0.4538 5.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9825 -127.5531 -115.4007 5.3926 5.9601 -5.6283

JOB |

Energies

Energy Value Units
SCF Done: -1546.66254414 Eh
Zero-point correction 0.245363 Eh
Thermal correction to Energy 0.265713 Eh
Thermal correction to Enthalpy 0.266658 Eh
Thermal correction to Gibbs Free Energy 0.191740 Eh
Sum of electronic and zero-point Energies -1546.417181 Eh
Sum of electronic and thermal Energies -1546.396831 Eh
Sum of electronic and thermal Enthalpies -1546.395887 Eh
Sum of electronic and thermal Free Energies -1546.470804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2461 0.1350 0.4538 5.2674

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9826 -127.5531 -115.4007 5.3926 5.9601 -5.6283

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