GENERAL INFO

Title: /OPTFREQ TS_C1A2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/661
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 59 H 49 N 1 O 2 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: -3674.19607774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7439 0.5408 3.0987 3.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2144 -351.6681 -361.0752 -17.0086 -8.2121 -5.2852

JOB |

Energies

Energy Value Units
SCF Done: -3674.19607774 Eh
Zero-point correction 0.913604 Eh
Thermal correction to Energy 0.970874 Eh
Thermal correction to Enthalpy 0.971818 Eh
Thermal correction to Gibbs Free Energy 0.819528 Eh
Sum of electronic and zero-point Energies -3673.282474 Eh
Sum of electronic and thermal Energies -3673.225204 Eh
Sum of electronic and thermal Enthalpies -3673.224259 Eh
Sum of electronic and thermal Free Energies -3673.376550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7439 0.5408 3.0987 3.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.2151 -351.6685 -361.0757 -17.0089 -8.2122 -5.2851

Report data Creative Commons License
This HTML file Creative Commons License