GENERAL INFO

Title: NH2_C2-C5_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251266
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

JOB |

Energies

Energy Value Units
SCF Done: -1601.90192385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4625 0.4055 -0.2137 4.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5032 -129.0873 -127.3586 3.5923 -8.2733 5.3519

JOB |

Energies

Energy Value Units
SCF Done: -1601.90192385 Eh
Zero-point correction 0.262218 Eh
Thermal correction to Energy 0.283989 Eh
Thermal correction to Enthalpy 0.284933 Eh
Thermal correction to Gibbs Free Energy 0.206631 Eh
Sum of electronic and zero-point Energies -1601.639706 Eh
Sum of electronic and thermal Energies -1601.617935 Eh
Sum of electronic and thermal Enthalpies -1601.616991 Eh
Sum of electronic and thermal Free Energies -1601.695293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4625 0.4055 -0.2137 4.4860

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5032 -129.0872 -127.3586 3.5923 -8.2733 5.3519

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