GENERAL INFO

Title: /RS_1_to_RRS_1_Semiempirical RS-1toRRS-2_PM6_RS-1reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192915
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 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: -0.440898811943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0314 -5.7861 -4.8550 10.3194

Quadrupole moment

XX YY ZZ XY XZ YZ

JOB |

Energies

Energy Value Units
SCF Done: -0.440898811938 Eh
Zero-point correction 0.567760 Eh
Thermal correction to Energy 0.605873 Eh
Thermal correction to Enthalpy 0.606817 Eh
Thermal correction to Gibbs Free Energy 0.489268 Eh
Sum of electronic and zero-point Energies 0.126861 Eh
Sum of electronic and thermal Energies 0.164974 Eh
Sum of electronic and thermal Enthalpies 0.165918 Eh
Sum of electronic and thermal Free Energies 0.048369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0314 -5.7861 -4.8550 10.3194

Quadrupole moment

XX YY ZZ XY XZ YZ

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