GENERAL INFO

Title: /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_PM6_SR-1reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192921
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 Minimum
Method(s): RPM6
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -0.450562973814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0983 -3.6155 -5.1000 8.7333

Quadrupole moment

XX YY ZZ XY XZ YZ

JOB |

Energies

Energy Value Units
SCF Done: -0.450562973811 Eh
Zero-point correction 0.569242 Eh
Thermal correction to Energy 0.606707 Eh
Thermal correction to Enthalpy 0.607651 Eh
Thermal correction to Gibbs Free Energy 0.491170 Eh
Sum of electronic and zero-point Energies 0.118680 Eh
Sum of electronic and thermal Energies 0.156144 Eh
Sum of electronic and thermal Enthalpies 0.157088 Eh
Sum of electronic and thermal Free Energies 0.040607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0983 -3.6155 -5.1000 8.7333

Quadrupole moment

XX YY ZZ XY XZ YZ

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