GENERAL INFO

Title: PPh3+IMesSe_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323344
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C39H39N2PSe
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

JOB |

Energies

Energy Value Units
SCF Done: -4358.59634182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4285 -2.5856 2.4896 3.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5472 -268.4148 -261.5184 -4.3131 -0.1756 1.0464

JOB |

Energies

Energy Value Units
SCF Done: -4358.59634182 Eh
Zero-point correction 0.675826 Eh
Thermal correction to Energy 0.717888 Eh
Thermal correction to Enthalpy 0.718833 Eh
Thermal correction to Gibbs Free Energy 0.599004 Eh
Sum of electronic and zero-point Energies -4357.920516 Eh
Sum of electronic and thermal Energies -4357.878453 Eh
Sum of electronic and thermal Enthalpies -4357.877509 Eh
Sum of electronic and thermal Free Energies -4357.997338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4285 -2.5856 2.4896 3.6148

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.5472 -268.4148 -261.5184 -4.3131 -0.1756 1.0464

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