GENERAL INFO

Title: DMA_C3_35_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251268
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: -1625.10686344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0702 -3.9147 -1.8847 4.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2094 -124.9965 -140.5123 3.2143 -15.5900 -4.2527

JOB |

Energies

Energy Value Units
SCF Done: -1625.10686344 Eh
Zero-point correction 0.301189 Eh
Thermal correction to Energy 0.324551 Eh
Thermal correction to Enthalpy 0.325495 Eh
Thermal correction to Gibbs Free Energy 0.246078 Eh
Sum of electronic and zero-point Energies -1624.805674 Eh
Sum of electronic and thermal Energies -1624.782312 Eh
Sum of electronic and thermal Enthalpies -1624.781368 Eh
Sum of electronic and thermal Free Energies -1624.860785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0702 -3.9147 -1.8847 4.3453

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2094 -124.9964 -140.5123 3.2143 -15.5900 -4.2527

Report data Creative Commons License
This HTML file Creative Commons License