GENERAL INFO

Title: /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB2_RSR-2product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192928
Program: Gaussian 09 AS64L-G09RevD.01
Author: Van der Kamp, Marc: Serapian, Stefano
Formula: C 27 H 38 N 2 O 6
Calculation type: Single point Structure
Method(s): RDFTB
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -85.4235280555 Eh
Zero-point correction 0.614856 Eh
Thermal correction to Energy 0.649170 Eh
Thermal correction to Enthalpy 0.650114 Eh
Thermal correction to Gibbs Free Energy 0.541992 Eh
Sum of electronic and zero-point Energies -84.808673 Eh
Sum of electronic and thermal Energies -84.774359 Eh
Sum of electronic and thermal Enthalpies -84.773414 Eh
Sum of electronic and thermal Free Energies -84.881537 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5315 2.0709 8.1587 17.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-421.4383 -341.8264 -372.9299 -81.4389 7.1128 38.3479

JOB |

Energies

Energy Value Units
SCF Done: -85.4270203110 Eh
Zero-point correction 0.617114 Eh
Thermal correction to Energy 0.652004 Eh
Thermal correction to Enthalpy 0.652948 Eh
Thermal correction to Gibbs Free Energy 0.542445 Eh
Sum of electronic and zero-point Energies -84.809907 Eh
Sum of electronic and thermal Energies -84.775016 Eh
Sum of electronic and thermal Enthalpies -84.774072 Eh
Sum of electronic and thermal Free Energies -84.884576 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7076 2.8899 8.5239 13.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-391.7882 -345.7305 -418.9663 -102.4526 -19.2451 13.9745

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