GENERAL INFO

Title: TS_B_primeprime_C_star
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492696
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C20H33
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: -781.549591037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2346 0.5297 -3.1601 3.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0106 -106.8504 -102.1322 6.8288 15.9090 0.4382

JOB |

Energies

Energy Value Units
SCF Done: -781.549591037 Eh
Zero-point correction 0.483922 Eh
Thermal correction to Energy 0.506741 Eh
Thermal correction to Enthalpy 0.507685 Eh
Thermal correction to Gibbs Free Energy 0.430812 Eh
Sum of electronic and zero-point Energies -781.065669 Eh
Sum of electronic and thermal Energies -781.042850 Eh
Sum of electronic and thermal Enthalpies -781.041906 Eh
Sum of electronic and thermal Free Energies -781.118779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2346 0.5297 -3.1601 3.4338

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0106 -106.8504 -102.1322 6.8288 15.9090 0.4382

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