GENERAL INFO

Title: /OPTFREQ TS_A4A5P_EXO_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/670
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: -4020.10161293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4673 2.3624 -4.9471 6.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.5418 -395.3143 -405.0379 -14.7182 -4.7417 21.8499

JOB |

Energies

Energy Value Units
SCF Done: -4020.10161293 Eh
Zero-point correction 1.041764 Eh
Thermal correction to Energy 1.107322 Eh
Thermal correction to Enthalpy 1.108266 Eh
Thermal correction to Gibbs Free Energy 0.939347 Eh
Sum of electronic and zero-point Energies -4019.059849 Eh
Sum of electronic and thermal Energies -4018.994291 Eh
Sum of electronic and thermal Enthalpies -4018.993347 Eh
Sum of electronic and thermal Free Energies -4019.162266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4673 2.3624 -4.9472 6.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.5423 -395.3148 -405.0382 -14.7181 -4.7417 21.8500

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