GENERAL INFO

Title: NH2_C2-C6_35_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251239
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: -1601.93703111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6517 -0.5544 -2.9552 5.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1139 -134.9314 -116.2998 7.9310 0.2112 -2.8449

JOB |

Energies

Energy Value Units
SCF Done: -1601.93703111 Eh
Zero-point correction 0.263754 Eh
Thermal correction to Energy 0.285125 Eh
Thermal correction to Enthalpy 0.286069 Eh
Thermal correction to Gibbs Free Energy 0.210816 Eh
Sum of electronic and zero-point Energies -1601.673277 Eh
Sum of electronic and thermal Energies -1601.651906 Eh
Sum of electronic and thermal Enthalpies -1601.650962 Eh
Sum of electronic and thermal Free Energies -1601.726215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6517 -0.5544 -2.9552 5.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1139 -134.9314 -116.2998 7.9310 0.2113 -2.8449

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