GENERAL INFO

Title: /fe_c6h12 c6h12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216691
Program: Gaussian 16 ES64L-G16RevB.01
Author: Skjelstad, Bastian Bjerkem
Formula: C6H12
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent CycloHexane
Eps= 2.016500
Eps(inf)= 2.035188

JOB |

Energies

Energy Value Units
SCF Done: -235.748311465 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1265 -40.3262 -40.0900 0.1062 -0.2636 -0.1138

JOB |

Energies

Energy Value Units
SCF Done: -235.748311465 Eh
Zero-point correction 0.169745 Eh
Thermal correction to Energy 0.175461 Eh
Thermal correction to Enthalpy 0.176406 Eh
Thermal correction to Gibbs Free Energy 0.140980 Eh
Sum of electronic and zero-point Energies -235.578567 Eh
Sum of electronic and thermal Energies -235.572850 Eh
Sum of electronic and thermal Enthalpies -235.571906 Eh
Sum of electronic and thermal Free Energies -235.607331 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1265 -40.3262 -40.0900 0.1062 -0.2636 -0.1138

JOB |

Energies

Energy Value Units
SCF Done: -235.748311465 Eh

Energy Value Units
HF -235.7483115 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.1265 -40.3262 -40.0900 0.1062 -0.2636 -0.1138

JOB |

Energies

Energy Value Units
SCF Done: -235.991143788 Eh

Energy Value Units
HF -235.9911438 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.2201 -40.5022 -40.1680 0.1502 -0.3726 -0.1611

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