GENERAL INFO

Title: Radical13HshiftTS_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280457
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H31
Calculation type: Geometry optimization TS
Method(s): UmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -780.485381665 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2141 1.0938 -0.1306 1.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2786 -127.2276 -126.9821 0.1999 4.1748 0.5095

JOB |

Energies

Energy Value Units
SCF Done: -780.485381665 Eh
Zero-point correction 0.458931 Eh
Thermal correction to Energy 0.479969 Eh
Thermal correction to Enthalpy 0.480913 Eh
Thermal correction to Gibbs Free Energy 0.409858 Eh
Sum of electronic and zero-point Energies -780.026450 Eh
Sum of electronic and thermal Energies -780.005413 Eh
Sum of electronic and thermal Enthalpies -780.004469 Eh
Sum of electronic and thermal Free Energies -780.075524 Eh

Spin

S^2

S**2 before annihilation = 0.7622

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2141 1.0938 -0.1306 1.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2786 -127.2276 -126.9821 0.1999 4.1748 0.5095

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