GENERAL INFO

Title: /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_PM6_transition-state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192920
Program: Gaussian 09 AS64L-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 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 0 1 1

JOB |

Energies

Energy Value Units
SCF Done: -0.371224696595 Eh
Zero-point correction 0.563974 Eh
Thermal correction to Energy 0.599745 Eh
Thermal correction to Enthalpy 0.600689 Eh
Thermal correction to Gibbs Free Energy 0.492210 Eh
Sum of electronic and zero-point Energies 0.192749 Eh
Sum of electronic and thermal Energies 0.228521 Eh
Sum of electronic and thermal Enthalpies 0.229465 Eh
Sum of electronic and thermal Free Energies 0.120985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2065 -1.3766 -5.8336 9.3734

Quadrupole moment

XX YY ZZ XY XZ YZ

JOB |

Energies

Energy Value Units
SCF Done: -0.371224696593 Eh
Zero-point correction 0.563974 Eh
Thermal correction to Energy 0.599745 Eh
Thermal correction to Enthalpy 0.600689 Eh
Thermal correction to Gibbs Free Energy 0.492210 Eh
Sum of electronic and zero-point Energies 0.192749 Eh
Sum of electronic and thermal Energies 0.228521 Eh
Sum of electronic and thermal Enthalpies 0.229465 Eh
Sum of electronic and thermal Free Energies 0.120985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2065 -1.3766 -5.8336 9.3734

Quadrupole moment

XX YY ZZ XY XZ YZ

Report data Creative Commons License
This HTML file Creative Commons License