GENERAL INFO

Title: CDts_Ole13cat12HshiftTS_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/252001
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: -1248.71440201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0445 0.8620 -0.1437 11.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8214 -173.1477 -184.8639 -6.1877 5.2289 -2.3314

JOB |

Energies

Energy Value Units
SCF Done: -1248.71440201 Eh
Zero-point correction 0.762485 Eh
Thermal correction to Energy 0.793529 Eh
Thermal correction to Enthalpy 0.794473 Eh
Thermal correction to Gibbs Free Energy 0.706078 Eh
Sum of electronic and zero-point Energies -1247.951917 Eh
Sum of electronic and thermal Energies -1247.920873 Eh
Sum of electronic and thermal Enthalpies -1247.919929 Eh
Sum of electronic and thermal Free Energies -1248.008324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0445 0.8620 -0.1437 11.0790

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8214 -173.1477 -184.8639 -6.1877 5.2289 -2.3314

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