GENERAL INFO

Title: Cy2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216872
Program: Gaussian 16 ES64L-G16RevC.01
Author: Sanjosé-Orduna, Jesus
Formula: C6H11
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -235.163066381 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1877 0.3659 0.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7097 -39.2550 -39.9689 0.0000 0.0000 0.1468

JOB |

Energies

Energy Value Units
SCF Done: -235.163066381 Eh
Zero-point correction 0.156466 Eh
Thermal correction to Energy 0.162516 Eh
Thermal correction to Enthalpy 0.163460 Eh
Thermal correction to Gibbs Free Energy 0.126719 Eh
Sum of electronic and zero-point Energies -235.006600 Eh
Sum of electronic and thermal Energies -235.000551 Eh
Sum of electronic and thermal Enthalpies -234.999607 Eh
Sum of electronic and thermal Free Energies -235.036347 Eh

Spin

S^2

S**2 before annihilation = 0.7545

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1877 0.3659 0.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7097 -39.2550 -39.9689 0.0000 0.0000 0.1468

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