GENERAL INFO

Title: TS9a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194802
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: -1469.63836448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8278 -6.7159 -1.5566 6.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6616 -175.6050 -157.8700 0.6048 -4.8315 6.5144

JOB |

Energies

Energy Value Units
SCF Done: -1469.63836448 Eh
Zero-point correction 0.402219 Eh
Thermal correction to Energy 0.427906 Eh
Thermal correction to Enthalpy 0.428850 Eh
Thermal correction to Gibbs Free Energy 0.346154 Eh
Sum of electronic and zero-point Energies -1469.236145 Eh
Sum of electronic and thermal Energies -1469.210459 Eh
Sum of electronic and thermal Enthalpies -1469.209514 Eh
Sum of electronic and thermal Free Energies -1469.292210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8278 -6.7159 -1.5567 6.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6616 -175.6050 -157.8700 0.6047 -4.8315 6.5143

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