GENERAL INFO

Title: /OPTFREQ TS_A4PA5P_ENDO_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/668
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: -4020.15741176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1291 0.7201 -1.9968 3.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.3152 -393.2416 -403.5236 -24.0078 10.0795 5.1702

JOB |

Energies

Energy Value Units
SCF Done: -4020.15741176 Eh
Zero-point correction 1.042978 Eh
Thermal correction to Energy 1.107567 Eh
Thermal correction to Enthalpy 1.108511 Eh
Thermal correction to Gibbs Free Energy 0.939125 Eh
Sum of electronic and zero-point Energies -4019.114434 Eh
Sum of electronic and thermal Energies -4019.049845 Eh
Sum of electronic and thermal Enthalpies -4019.048901 Eh
Sum of electronic and thermal Free Energies -4019.218287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1291 0.7202 -1.9968 3.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-317.3155 -393.2419 -403.5237 -24.0078 10.0792 5.1702

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