GENERAL INFO

Title: /OPTFREQ TS_A4PA5P_EXO_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/666
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 64 H 57 N 1 O 4 P 2 Rh 1 S 1
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4020.16108755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6196 3.4056 0.0469 4.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.3597 -372.1062 -399.2298 -2.5542 -2.4265 3.0474

JOB |

Energies

Energy Value Units
SCF Done: -4020.16108755 Eh
Zero-point correction 1.042809 Eh
Thermal correction to Energy 1.107479 Eh
Thermal correction to Enthalpy 1.108423 Eh
Thermal correction to Gibbs Free Energy 0.939046 Eh
Sum of electronic and zero-point Energies -4019.118279 Eh
Sum of electronic and thermal Energies -4019.053608 Eh
Sum of electronic and thermal Enthalpies -4019.052664 Eh
Sum of electronic and thermal Free Energies -4019.222042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6196 3.4056 0.0469 4.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.3586 -372.1051 -399.2293 -2.5542 -2.4266 3.0475

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