GENERAL INFO

Title: /OPTFREQ TS_A4A5P_ENDO_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/672
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: -4020.10257947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1270 1.5945 -5.0047 5.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.9730 -364.8468 -407.3398 13.1242 -22.5335 -2.4570

JOB |

Energies

Energy Value Units
SCF Done: -4020.10257947 Eh
Zero-point correction 1.042433 Eh
Thermal correction to Energy 1.107771 Eh
Thermal correction to Enthalpy 1.108716 Eh
Thermal correction to Gibbs Free Energy 0.940304 Eh
Sum of electronic and zero-point Energies -4019.060146 Eh
Sum of electronic and thermal Energies -4018.994808 Eh
Sum of electronic and thermal Enthalpies -4018.993864 Eh
Sum of electronic and thermal Free Energies -4019.162276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1269 1.5945 -5.0046 5.6667

Quadrupole moment

XX YY ZZ XY XZ YZ
-380.9728 -364.8465 -407.3397 13.1246 -22.5337 -2.4573

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