GENERAL INFO

Title: TS2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194814
Program: Gaussian 16 ES64L-G16RevA.03
Author: Deng, Chao
Formula: C19H25NO3PRh
Calculation type: Geometry optimization TS
Method(s): RM06
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: -1469.65139115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4091 -6.8722 -0.7585 6.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4081 -165.7915 -166.0248 3.4224 -1.6555 -10.8372

JOB |

Energies

Energy Value Units
SCF Done: -1469.65139115 Eh
Zero-point correction 0.403107 Eh
Thermal correction to Energy 0.428380 Eh
Thermal correction to Enthalpy 0.429325 Eh
Thermal correction to Gibbs Free Energy 0.348842 Eh
Sum of electronic and zero-point Energies -1469.248284 Eh
Sum of electronic and thermal Energies -1469.223011 Eh
Sum of electronic and thermal Enthalpies -1469.222067 Eh
Sum of electronic and thermal Free Energies -1469.302549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4091 -6.8722 -0.7585 6.9260

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4080 -165.7915 -166.0247 3.4223 -1.6554 -10.8372

Report data Creative Commons License
This HTML file Creative Commons License