GENERAL INFO

Title: /OPTFREQ TS_A3PPA4P_EXO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/675
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: -4020.16967765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7200 2.5222 -2.4111 5.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.9938 -396.3855 -402.0521 -39.5111 15.1795 11.7792

JOB |

Energies

Energy Value Units
SCF Done: -4020.16967765 Eh
Zero-point correction 1.044689 Eh
Thermal correction to Energy 1.107967 Eh
Thermal correction to Enthalpy 1.108911 Eh
Thermal correction to Gibbs Free Energy 0.948015 Eh
Sum of electronic and zero-point Energies -4019.124989 Eh
Sum of electronic and thermal Energies -4019.061711 Eh
Sum of electronic and thermal Enthalpies -4019.060767 Eh
Sum of electronic and thermal Free Energies -4019.221663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7200 2.5222 -2.4111 5.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.9943 -396.3860 -402.0524 -39.5112 15.1796 11.7791

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