GENERAL INFO

Title: NH2_C2-C5_33_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251301
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: -1601.91026357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7611 -0.9256 0.6142 2.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8495 -126.4419 -128.0859 -11.2161 -17.4036 7.1645

JOB |

Energies

Energy Value Units
SCF Done: -1601.91026357 Eh
Zero-point correction 0.262107 Eh
Thermal correction to Energy 0.284009 Eh
Thermal correction to Enthalpy 0.284954 Eh
Thermal correction to Gibbs Free Energy 0.207174 Eh
Sum of electronic and zero-point Energies -1601.648157 Eh
Sum of electronic and thermal Energies -1601.626254 Eh
Sum of electronic and thermal Enthalpies -1601.625310 Eh
Sum of electronic and thermal Free Energies -1601.703090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7611 -0.9256 0.6142 2.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8495 -126.4419 -128.0859 -11.2161 -17.4036 7.1645

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