GENERAL INFO

Title: TS_IMesSe+MeO2CCHN2_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323320
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C24H28N4O2Se
Calculation type: Geometry optimization TS
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: -3699.79414239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0785 -4.0782 1.0291 4.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2677 -199.8712 -185.2636 -3.1630 -4.6659 6.2476

JOB |

Energies

Energy Value Units
SCF Done: -3699.79414239 Eh
Zero-point correction 0.477608 Eh
Thermal correction to Energy 0.509478 Eh
Thermal correction to Enthalpy 0.510422 Eh
Thermal correction to Gibbs Free Energy 0.414954 Eh
Sum of electronic and zero-point Energies -3699.316535 Eh
Sum of electronic and thermal Energies -3699.284664 Eh
Sum of electronic and thermal Enthalpies -3699.283720 Eh
Sum of electronic and thermal Free Energies -3699.379188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0785 -4.0782 1.0291 4.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2677 -199.8712 -185.2636 -3.1630 -4.6659 6.2476

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