GENERAL INFO

Title: /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB3_SR-1reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192924
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): RDFTB
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: -85.1515791240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9008 -14.7193 -48.4841 53.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
1058.7615 619.2138 1653.9450 573.2492 -339.6914 -172.0548

JOB |

Energies

Energy Value Units
SCF Done: -85.1515789769 Eh
Zero-point correction 0.606153 Eh
Thermal correction to Energy 0.643245 Eh
Thermal correction to Enthalpy 0.644189 Eh
Thermal correction to Gibbs Free Energy 0.525492 Eh
Sum of electronic and zero-point Energies -84.545426 Eh
Sum of electronic and thermal Energies -84.508335 Eh
Sum of electronic and thermal Enthalpies -84.507390 Eh
Sum of electronic and thermal Free Energies -84.626087 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9054 -14.7233 -48.4809 53.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
1058.7862 619.2323 1653.9548 573.2696 -339.7067 -172.0702

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