GENERAL INFO

Title: /OPTFREQ TS_A4A5P_ENDO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/673
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: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4020.10393955 Eh
Zero-point correction 1.042378 Eh
Thermal correction to Energy 1.107690 Eh
Thermal correction to Enthalpy 1.108634 Eh
Thermal correction to Gibbs Free Energy 0.940206 Eh
Sum of electronic and zero-point Energies -4019.061562 Eh
Sum of electronic and thermal Energies -4018.996250 Eh
Sum of electronic and thermal Enthalpies -4018.995306 Eh
Sum of electronic and thermal Free Energies -4019.163734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1029 0.0097 -1.2058 1.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-366.5448 -360.3998 -419.6139 4.3430 -8.4097 -21.4634

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