GENERAL INFO

Title: Parent_3_5_INT_MN15_def2-SVP_SMD
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251071
Program: Gaussian 16 EM64M-G16RevA.03
Author: Ahmed, Yusef
Formula: C10H15Cl2NPd
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: -1491.39700728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9484 -3.1640 -0.3085 11.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5905 -132.8904 -100.9744 -8.2961 -0.0350 0.1041

JOB |

Energies

Energy Value Units
SCF Done: -1491.39700728 Eh
Zero-point correction 0.229504 Eh
Thermal correction to Energy 0.247996 Eh
Thermal correction to Enthalpy 0.248940 Eh
Thermal correction to Gibbs Free Energy 0.179135 Eh
Sum of electronic and zero-point Energies -1491.167503 Eh
Sum of electronic and thermal Energies -1491.149012 Eh
Sum of electronic and thermal Enthalpies -1491.148067 Eh
Sum of electronic and thermal Free Energies -1491.217873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9484 -3.1640 -0.3085 11.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.5905 -132.8904 -100.9744 -8.2961 -0.0350 0.1041

Report data Creative Commons License
This HTML file Creative Commons License