GENERAL INFO

Title: /OPTFREQ TS_A3A4P_ENDO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/682
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: -4020.08931793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3328 -1.1466 -3.7075 3.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.2663 -375.7801 -409.8019 14.7704 -17.6795 -3.0856

JOB |

Energies

Energy Value Units
SCF Done: -4020.08931793 Eh
Zero-point correction 1.038948 Eh
Thermal correction to Energy 1.104109 Eh
Thermal correction to Enthalpy 1.105053 Eh
Thermal correction to Gibbs Free Energy 0.936153 Eh
Sum of electronic and zero-point Energies -4019.050370 Eh
Sum of electronic and thermal Energies -4018.985209 Eh
Sum of electronic and thermal Enthalpies -4018.984265 Eh
Sum of electronic and thermal Free Energies -4019.153165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3328 -1.1466 -3.7075 3.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-330.2673 -375.7813 -409.8025 14.7704 -17.6796 -3.0856

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