GENERAL INFO

Title: Fig6TS2q_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478934
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C40H47NO7Si
Calculation type: Geometry optimization TS
Method(s): RM062X
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: -2422.57655822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2935 -2.3750 1.0680 3.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2860 -280.9695 -286.4028 -12.0153 -7.8113 1.6770

JOB |

Energies

Energy Value Units
SCF Done: -2422.57655822 Eh
Zero-point correction 0.804084 Eh
Thermal correction to Energy 0.852557 Eh
Thermal correction to Enthalpy 0.853501 Eh
Thermal correction to Gibbs Free Energy 0.721029 Eh
Sum of electronic and zero-point Energies -2421.772474 Eh
Sum of electronic and thermal Energies -2421.724001 Eh
Sum of electronic and thermal Enthalpies -2421.723057 Eh
Sum of electronic and thermal Free Energies -2421.855529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2935 -2.3750 1.0680 3.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.2860 -280.9694 -286.4027 -12.0153 -7.8113 1.6770

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