GENERAL INFO

Title: /SR_1_to_RSR_1_Semiempirical SR-1toRSR-2_DFTB3_transition-state
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192923
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: -85.1056358124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13412.5427 7589.3329 9059.9434 17876.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
1001389.4583 320531.4707 457359.9341 566122.1804 675017.1137 382025.3260

JOB |

Energies

Energy Value Units
SCF Done: -85.1056353069 Eh
Zero-point correction 0.605579 Eh
Thermal correction to Energy 0.640298 Eh
Thermal correction to Enthalpy 0.641242 Eh
Thermal correction to Gibbs Free Energy 0.533209 Eh
Sum of electronic and zero-point Energies -84.500057 Eh
Sum of electronic and thermal Energies -84.465338 Eh
Sum of electronic and thermal Enthalpies -84.464394 Eh
Sum of electronic and thermal Free Energies -84.572427 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
13412.6549 7589.4014 9060.0325 17876.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
1001397.0352 320534.3000 457364.7226 566126.8112 675023.1390 382029.0071

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