GENERAL INFO

Title: BHts_PrePrePreamrynCat12MeShiftTSsecond_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/252003
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: -1248.69388512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6421 4.5667 -1.7099 19.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0435 -170.6185 -185.2788 13.8854 -1.3684 -4.5869

JOB |

Energies

Energy Value Units
SCF Done: -1248.69388512 Eh
Zero-point correction 0.764391 Eh
Thermal correction to Energy 0.795195 Eh
Thermal correction to Enthalpy 0.796140 Eh
Thermal correction to Gibbs Free Energy 0.708625 Eh
Sum of electronic and zero-point Energies -1247.929494 Eh
Sum of electronic and thermal Energies -1247.898690 Eh
Sum of electronic and thermal Enthalpies -1247.897746 Eh
Sum of electronic and thermal Free Energies -1247.985260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.6421 4.5667 -1.7099 19.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0435 -170.6185 -185.2788 13.8854 -1.3684 -4.5869

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