GENERAL INFO

Title: TS_A_C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480009
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: -781.548388959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1220 4.0767 -2.1179 4.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1609 -93.6942 -113.0092 -3.8431 -3.1237 -1.0253

JOB |

Energies

Energy Value Units
SCF Done: -781.548388959 Eh
Zero-point correction 0.484188 Eh
Thermal correction to Energy 0.506934 Eh
Thermal correction to Enthalpy 0.507878 Eh
Thermal correction to Gibbs Free Energy 0.433145 Eh
Sum of electronic and zero-point Energies -781.064201 Eh
Sum of electronic and thermal Energies -781.041455 Eh
Sum of electronic and thermal Enthalpies -781.040511 Eh
Sum of electronic and thermal Free Energies -781.115244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1220 4.0767 -2.1179 4.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1609 -93.6942 -113.0092 -3.8431 -3.1237 -1.0253

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