GENERAL INFO

Title: phenyl_C4_33_INT_MN15_def2-SVP
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251260
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: -1721.94965715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3479 -2.0783 -1.2398 5.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6583 -144.9755 -139.5634 -17.9340 -4.1350 3.4253

JOB |

Energies

Energy Value Units
SCF Done: -1721.94965715 Eh
Zero-point correction 0.311279 Eh
Thermal correction to Energy 0.333907 Eh
Thermal correction to Enthalpy 0.334851 Eh
Thermal correction to Gibbs Free Energy 0.254838 Eh
Sum of electronic and zero-point Energies -1721.638378 Eh
Sum of electronic and thermal Energies -1721.615750 Eh
Sum of electronic and thermal Enthalpies -1721.614806 Eh
Sum of electronic and thermal Free Energies -1721.694820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3479 -2.0783 -1.2398 5.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6583 -144.9754 -139.5634 -17.9340 -4.1350 3.4253

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