GENERAL INFO

Title: /OPTFREQ TS_A4A5P_EXO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/671
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: -4020.10513393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3562 0.7802 -0.9998 1.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.4801 -381.7007 -417.0972 2.7950 -28.9261 0.4055

JOB |

Energies

Energy Value Units
SCF Done: -4020.10513394 Eh
Zero-point correction 1.042681 Eh
Thermal correction to Energy 1.107822 Eh
Thermal correction to Enthalpy 1.108766 Eh
Thermal correction to Gibbs Free Energy 0.941748 Eh
Sum of electronic and zero-point Energies -4019.062453 Eh
Sum of electronic and thermal Energies -4018.997312 Eh
Sum of electronic and thermal Enthalpies -4018.996368 Eh
Sum of electronic and thermal Free Energies -4019.163386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3562 0.7803 -0.9998 1.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-354.4797 -381.7002 -417.0968 2.7950 -28.9260 0.4056

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