GENERAL INFO

Title: TS_C_Cprime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480012
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: -781.563986917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2232 -1.1045 -2.2515 6.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2161 -105.6218 -109.8883 -7.2658 -7.4584 2.1490

JOB |

Energies

Energy Value Units
SCF Done: -781.563986917 Eh
Zero-point correction 0.486564 Eh
Thermal correction to Energy 0.509388 Eh
Thermal correction to Enthalpy 0.510333 Eh
Thermal correction to Gibbs Free Energy 0.433989 Eh
Sum of electronic and zero-point Energies -781.077423 Eh
Sum of electronic and thermal Energies -781.054599 Eh
Sum of electronic and thermal Enthalpies -781.053654 Eh
Sum of electronic and thermal Free Energies -781.129998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2232 -1.1045 -2.2515 6.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2161 -105.6218 -109.8883 -7.2658 -7.4584 2.1490

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