GENERAL INFO

Title: DMA_C2_3_5_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251112
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C12H20Cl2N2Pd
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: -1625.10139632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0587 3.5854 -2.5209 5.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7641 -124.3550 -127.6379 26.6220 -3.5677 -3.8444

JOB |

Energies

Energy Value Units
SCF Done: -1625.10139632 Eh
Zero-point correction 0.301900 Eh
Thermal correction to Energy 0.324830 Eh
Thermal correction to Enthalpy 0.325775 Eh
Thermal correction to Gibbs Free Energy 0.245955 Eh
Sum of electronic and zero-point Energies -1624.799497 Eh
Sum of electronic and thermal Energies -1624.776566 Eh
Sum of electronic and thermal Enthalpies -1624.775622 Eh
Sum of electronic and thermal Free Energies -1624.855442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0587 3.5854 -2.5209 5.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7641 -124.3550 -127.6379 26.6220 -3.5677 -3.8444

Report data Creative Commons License
This HTML file Creative Commons License