GENERAL INFO

Title: phenyl_C4_3_5_reactant_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251106
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: -1721.98673864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8374 2.5504 0.9399 4.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2729 -147.2051 -141.7967 -23.9760 -3.4176 -0.7275

JOB |

Energies

Energy Value Units
SCF Done: -1721.98673864 Eh
Zero-point correction 0.310441 Eh
Thermal correction to Energy 0.333835 Eh
Thermal correction to Enthalpy 0.334780 Eh
Thermal correction to Gibbs Free Energy 0.254086 Eh
Sum of electronic and zero-point Energies -1721.676298 Eh
Sum of electronic and thermal Energies -1721.652903 Eh
Sum of electronic and thermal Enthalpies -1721.651959 Eh
Sum of electronic and thermal Free Energies -1721.732653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8374 2.5504 0.9399 4.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2729 -147.2051 -141.7967 -23.9759 -3.4176 -0.7275

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