GENERAL INFO

Title: /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB2_transition-state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192926
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 TS
Method(s): RDFTB
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 0 1 1

JOB |

Energies

Energy Value Units
SCF Done: -85.4203446218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1910.4478 -1086.9463 -1294.9291 2551.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-142164.9537 -46222.3928 -65500.0216 -80731.3100 -96063.9357 -54619.4948

JOB |

Energies

Energy Value Units
SCF Done: -85.4203443410 Eh
Zero-point correction 0.612872 Eh
Thermal correction to Energy 0.647063 Eh
Thermal correction to Enthalpy 0.648007 Eh
Thermal correction to Gibbs Free Energy 0.540701 Eh
Sum of electronic and zero-point Energies -84.807473 Eh
Sum of electronic and thermal Energies -84.773281 Eh
Sum of electronic and thermal Enthalpies -84.772337 Eh
Sum of electronic and thermal Free Energies -84.879643 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1910.4083 -1086.9226 -1294.8975 2551.0430

Quadrupole moment

XX YY ZZ XY XZ YZ
-142162.3175 -46221.4384 -65498.3375 -80729.7229 -96061.8259 -54618.2269

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