GENERAL INFO

Title: DMA_C2-C6_33_product_MN15_def2-QZVPP_SMD_chloroform
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251249
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C14H25Cl2N3Pd
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: -1760.72491361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7611 4.8686 1.0056 5.0293

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7709 -127.2230 -165.9310 14.0313 -6.7256 13.0394

JOB |

Energies

Energy Value Units
SCF Done: -1760.72491361 Eh
Zero-point correction 0.375422 Eh
Thermal correction to Energy 0.402611 Eh
Thermal correction to Enthalpy 0.403555 Eh
Thermal correction to Gibbs Free Energy 0.315327 Eh
Sum of electronic and zero-point Energies -1760.349492 Eh
Sum of electronic and thermal Energies -1760.322303 Eh
Sum of electronic and thermal Enthalpies -1760.321359 Eh
Sum of electronic and thermal Free Energies -1760.409587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7611 4.8685 1.0056 5.0292

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7707 -127.2229 -165.9310 14.0313 -6.7256 13.0394

Report data Creative Commons License
This HTML file Creative Commons License