GENERAL INFO

Title: /OPTFREQ TS_A4PA5P_EXO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/667
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: -4020.16364419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4700 1.7236 -3.7972 5.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.7200 -388.7909 -398.5971 -31.2326 18.7956 10.0221

JOB |

Energies

Energy Value Units
SCF Done: -4020.16364419 Eh
Zero-point correction 1.044680 Eh
Thermal correction to Energy 1.108409 Eh
Thermal correction to Enthalpy 1.109353 Eh
Thermal correction to Gibbs Free Energy 0.946309 Eh
Sum of electronic and zero-point Energies -4019.118964 Eh
Sum of electronic and thermal Energies -4019.055235 Eh
Sum of electronic and thermal Enthalpies -4019.054291 Eh
Sum of electronic and thermal Free Energies -4019.217335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4700 1.7236 -3.7971 5.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-377.7209 -388.7917 -398.5975 -31.2327 18.7957 10.0225

Report data Creative Commons License
This HTML file Creative Commons License