GENERAL INFO

Title: /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_PM6_RSR-2product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192922
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: -0.424380531065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2041 3.5008 -10.6739 20.5468

Quadrupole moment

XX YY ZZ XY XZ YZ

JOB |

Energies

Energy Value Units
SCF Done: -0.424380531060 Eh
Zero-point correction 0.568055 Eh
Thermal correction to Energy 0.604439 Eh
Thermal correction to Enthalpy 0.605384 Eh
Thermal correction to Gibbs Free Energy 0.492756 Eh
Sum of electronic and zero-point Energies 0.143674 Eh
Sum of electronic and thermal Energies 0.180059 Eh
Sum of electronic and thermal Enthalpies 0.181003 Eh
Sum of electronic and thermal Free Energies 0.068376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2041 3.5008 -10.6739 20.5468

Quadrupole moment

XX YY ZZ XY XZ YZ

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