GENERAL INFO

Title: SePPh3+IMes_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323340
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: -4358.55930259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3098 -3.3455 -1.1990 4.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8963 -264.9626 -256.6070 -3.5773 9.3690 1.0554

JOB |

Energies

Energy Value Units
SCF Done: -4358.55930259 Eh
Zero-point correction 0.675527 Eh
Thermal correction to Energy 0.717941 Eh
Thermal correction to Enthalpy 0.718885 Eh
Thermal correction to Gibbs Free Energy 0.595939 Eh
Sum of electronic and zero-point Energies -4357.883776 Eh
Sum of electronic and thermal Energies -4357.841362 Eh
Sum of electronic and thermal Enthalpies -4357.840418 Eh
Sum of electronic and thermal Free Energies -4357.963364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3098 -3.3455 -1.1990 4.8564

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.8963 -264.9626 -256.6070 -3.5773 9.3690 1.0554

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