GENERAL INFO

Title: TS_Ph3P+N2CHCO2Me_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323328
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C21H19N2O2P
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: -1410.53718023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1365 -3.6760 1.7308 4.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6524 -130.6902 -139.1094 14.1734 -9.4772 -12.8663

JOB |

Energies

Energy Value Units
SCF Done: -1410.53718023 Eh
Zero-point correction 0.353305 Eh
Thermal correction to Energy 0.376940 Eh
Thermal correction to Enthalpy 0.377884 Eh
Thermal correction to Gibbs Free Energy 0.295991 Eh
Sum of electronic and zero-point Energies -1410.183875 Eh
Sum of electronic and thermal Energies -1410.160240 Eh
Sum of electronic and thermal Enthalpies -1410.159296 Eh
Sum of electronic and thermal Free Energies -1410.241189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1365 -3.6760 1.7308 4.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6524 -130.6902 -139.1094 14.1734 -9.4772 -12.8663

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