GENERAL INFO

Title: /OPTFREQ TS_A2A3PP_EXO
Browse item: https://iochem.udg.edu:8443/browse/handle/100/684
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: -4020.08043852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5226 -3.8089 -2.2952 4.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.2043 -354.5761 -399.9769 -15.0488 -3.7352 5.2813

JOB |

Energies

Energy Value Units
SCF Done: -4020.08043852 Eh
Zero-point correction 1.041585 Eh
Thermal correction to Energy 1.106486 Eh
Thermal correction to Enthalpy 1.107430 Eh
Thermal correction to Gibbs Free Energy 0.939410 Eh
Sum of electronic and zero-point Energies -4019.038853 Eh
Sum of electronic and thermal Energies -4018.973952 Eh
Sum of electronic and thermal Enthalpies -4018.973008 Eh
Sum of electronic and thermal Free Energies -4019.141029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5225 -3.8089 -2.2952 4.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-375.2054 -354.5771 -399.9776 -15.0484 -3.7352 5.2813

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