GENERAL INFO

Title: NH2_C2_3_3_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251070
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: -1546.66526339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1404 2.1295 2.4609 4.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9300 -120.3889 -120.3381 15.5191 12.7698 13.9001

JOB |

Energies

Energy Value Units
SCF Done: -1546.66526339 Eh
Zero-point correction 0.244844 Eh
Thermal correction to Energy 0.264967 Eh
Thermal correction to Enthalpy 0.265911 Eh
Thermal correction to Gibbs Free Energy 0.193316 Eh
Sum of electronic and zero-point Energies -1546.420419 Eh
Sum of electronic and thermal Energies -1546.400297 Eh
Sum of electronic and thermal Enthalpies -1546.399353 Eh
Sum of electronic and thermal Free Energies -1546.471947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1404 2.1295 2.4609 4.5225

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9299 -120.3889 -120.3381 15.5191 12.7698 13.9001

Report data Creative Commons License
This HTML file Creative Commons License