GENERAL INFO

Title: RadicalA_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/280456
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C20H31
Calculation type: Geometry optimization Minimum
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: -780.579682444 Eh

Spin

S^2

S**2 before annihilation = 0.7897

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1609 1.2040 -0.0898 1.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9191 -126.5908 -127.9234 0.9086 4.0840 -0.6517

JOB |

Energies

Energy Value Units
SCF Done: -780.579682444 Eh
Zero-point correction 0.465795 Eh
Thermal correction to Energy 0.486702 Eh
Thermal correction to Enthalpy 0.487646 Eh
Thermal correction to Gibbs Free Energy 0.416806 Eh
Sum of electronic and zero-point Energies -780.113887 Eh
Sum of electronic and thermal Energies -780.092981 Eh
Sum of electronic and thermal Enthalpies -780.092037 Eh
Sum of electronic and thermal Free Energies -780.162876 Eh

Spin

S^2

S**2 before annihilation = 0.7897

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1609 1.2040 -0.0898 1.2181

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9191 -126.5908 -127.9234 0.9086 4.0840 -0.6517

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