GENERAL INFO

Title: HIts_PrePreamrynCattoPrePrePre_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/251993
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: -1248.68909619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2411 4.5660 -0.6646 20.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9839 -170.1430 -188.0549 13.5456 4.9720 -3.2091

JOB |

Energies

Energy Value Units
SCF Done: -1248.68909619 Eh
Zero-point correction 0.762678 Eh
Thermal correction to Energy 0.793639 Eh
Thermal correction to Enthalpy 0.794584 Eh
Thermal correction to Gibbs Free Energy 0.706366 Eh
Sum of electronic and zero-point Energies -1247.926418 Eh
Sum of electronic and thermal Energies -1247.895457 Eh
Sum of electronic and thermal Enthalpies -1247.894513 Eh
Sum of electronic and thermal Free Energies -1247.982730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
20.2411 4.5660 -0.6646 20.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9839 -170.1430 -188.0549 13.5456 4.9720 -3.2091

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