GENERAL INFO

Title: phenyl_C4_3_3_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251064
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C16H19Cl2NPd
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: -1721.97664986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6606 -1.7856 1.8164 4.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4935 -150.7336 -142.4533 18.2143 -13.9306 -2.4889

JOB |

Energies

Energy Value Units
SCF Done: -1721.97664986 Eh
Zero-point correction 0.309728 Eh
Thermal correction to Energy 0.333430 Eh
Thermal correction to Enthalpy 0.334374 Eh
Thermal correction to Gibbs Free Energy 0.250506 Eh
Sum of electronic and zero-point Energies -1721.666922 Eh
Sum of electronic and thermal Energies -1721.643220 Eh
Sum of electronic and thermal Enthalpies -1721.642276 Eh
Sum of electronic and thermal Free Energies -1721.726143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6606 -1.7856 1.8164 4.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4936 -150.7336 -142.4533 18.2143 -13.9306 -2.4889

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