GENERAL INFO

Title: DMA_C2-C6_35_reactant_MN15_def2-QZVPP_SMD_chloroform
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251232
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: -1760.70235327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1625 -0.9773 4.3134 6.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2287 -151.4722 -148.2477 -16.5935 21.6395 5.8057

JOB |

Energies

Energy Value Units
SCF Done: -1760.70235327 Eh
Zero-point correction 0.374373 Eh
Thermal correction to Energy 0.401088 Eh
Thermal correction to Enthalpy 0.402032 Eh
Thermal correction to Gibbs Free Energy 0.314913 Eh
Sum of electronic and zero-point Energies -1760.327980 Eh
Sum of electronic and thermal Energies -1760.301266 Eh
Sum of electronic and thermal Enthalpies -1760.300321 Eh
Sum of electronic and thermal Free Energies -1760.387440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1625 -0.9773 4.3134 6.0735

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2287 -151.4722 -148.2477 -16.5935 21.6394 5.8057

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