GENERAL INFO

Title: DEts_Ole13cattoPretaxTS_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251999
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C30H51O
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -1248.70123499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4015 -0.4299 0.0540 6.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3838 -171.5879 -183.5208 8.6634 -0.6090 1.6295

JOB |

Energies

Energy Value Units
SCF Done: -1248.70123499 Eh
Zero-point correction 0.764730 Eh
Thermal correction to Energy 0.795703 Eh
Thermal correction to Enthalpy 0.796647 Eh
Thermal correction to Gibbs Free Energy 0.708638 Eh
Sum of electronic and zero-point Energies -1247.936505 Eh
Sum of electronic and thermal Energies -1247.905532 Eh
Sum of electronic and thermal Enthalpies -1247.904588 Eh
Sum of electronic and thermal Free Energies -1247.992597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4015 -0.4299 0.0540 6.4162

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3838 -171.5879 -183.5208 8.6634 -0.6090 1.6295

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