GENERAL INFO

Title: TS_C_prime_C_primeprime
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480013
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: -781.576298508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9850 -1.8953 1.5993 3.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3989 -97.4058 -113.6712 8.2336 -1.5706 -2.3063

JOB |

Energies

Energy Value Units
SCF Done: -781.576298508 Eh
Zero-point correction 0.487195 Eh
Thermal correction to Energy 0.509529 Eh
Thermal correction to Enthalpy 0.510473 Eh
Thermal correction to Gibbs Free Energy 0.436738 Eh
Sum of electronic and zero-point Energies -781.089103 Eh
Sum of electronic and thermal Energies -781.066769 Eh
Sum of electronic and thermal Enthalpies -781.065825 Eh
Sum of electronic and thermal Free Energies -781.139560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9850 -1.8953 1.5993 3.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3989 -97.4058 -113.6712 8.2336 -1.5706 -2.3063

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