GENERAL INFO

Title: TS_I_Ichair
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480018
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: -781.614789546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8157 -4.2811 1.6432 5.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4432 -101.0807 -109.1986 9.6231 -1.4075 -3.3826

JOB |

Energies

Energy Value Units
SCF Done: -781.614789546 Eh
Zero-point correction 0.494459 Eh
Thermal correction to Energy 0.512969 Eh
Thermal correction to Enthalpy 0.513914 Eh
Thermal correction to Gibbs Free Energy 0.451502 Eh
Sum of electronic and zero-point Energies -781.120331 Eh
Sum of electronic and thermal Energies -781.101820 Eh
Sum of electronic and thermal Enthalpies -781.100876 Eh
Sum of electronic and thermal Free Energies -781.163287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8157 -4.2811 1.6432 5.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4432 -101.0807 -109.1986 9.6231 -1.4075 -3.3826

Report data Creative Commons License
This HTML file Creative Commons License