GENERAL INFO

Title: /RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_transition-state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192914
Program: Gaussian 09 ES64L-G09RevD.01
Author: Van der Kamp, Marc: Serapian, Stefano
Formula: C 27 H 38 N 2 O 6
Calculation type: Geometry optimization TS
Method(s): RPM6
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 0 1 1

JOB |

Energies

Energy Value Units
SCF Done: -0.369808640486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8364 -0.4848 -6.2416 10.0300

Quadrupole moment

XX YY ZZ XY XZ YZ

JOB |

Energies

Energy Value Units
SCF Done: -0.369808640463 Eh
Zero-point correction 0.563910 Eh
Thermal correction to Energy 0.599632 Eh
Thermal correction to Enthalpy 0.600576 Eh
Thermal correction to Gibbs Free Energy 0.493230 Eh
Sum of electronic and zero-point Energies 0.194101 Eh
Sum of electronic and thermal Energies 0.229823 Eh
Sum of electronic and thermal Enthalpies 0.230767 Eh
Sum of electronic and thermal Free Energies 0.123422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8364 -0.4848 -6.2416 10.0300

Quadrupole moment

XX YY ZZ XY XZ YZ

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