GENERAL INFO

Title: phenyl_C4_3_5_product_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251091
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: -1721.98612542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2449 -0.8744 1.3459 4.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8372 -149.2183 -146.9748 -14.1961 7.3930 7.2415

JOB |

Energies

Energy Value Units
SCF Done: -1721.98612542 Eh
Zero-point correction 0.310071 Eh
Thermal correction to Energy 0.333624 Eh
Thermal correction to Enthalpy 0.334568 Eh
Thermal correction to Gibbs Free Energy 0.250081 Eh
Sum of electronic and zero-point Energies -1721.676055 Eh
Sum of electronic and thermal Energies -1721.652501 Eh
Sum of electronic and thermal Enthalpies -1721.651557 Eh
Sum of electronic and thermal Free Energies -1721.736044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2449 -0.8744 1.3459 4.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8371 -149.2183 -146.9748 -14.1961 7.3930 7.2415

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