GENERAL INFO

Title: /fe_c6h12 c6h11oh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216690
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: C6H12O
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: -310.907456535 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2145 0.3937 1.6205 1.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9354 -41.8365 -36.1079 -0.2297 4.3525 2.9296

JOB |

Energies

Energy Value Units
SCF Done: -310.907456535 Eh
Zero-point correction 0.173987 Eh
Thermal correction to Energy 0.180870 Eh
Thermal correction to Enthalpy 0.181814 Eh
Thermal correction to Gibbs Free Energy 0.143634 Eh
Sum of electronic and zero-point Energies -310.733470 Eh
Sum of electronic and thermal Energies -310.726586 Eh
Sum of electronic and thermal Enthalpies -310.725642 Eh
Sum of electronic and thermal Free Energies -310.763822 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2145 0.3937 1.6205 1.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9354 -41.8365 -36.1079 -0.2297 4.3525 2.9296

JOB |

Energies

Energy Value Units
SCF Done: -310.907456535 Eh

Energy Value Units
HF -310.9074565 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2145 0.3937 1.6205 1.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9354 -41.8365 -36.1079 -0.2297 4.3525 2.9296

JOB |

Energies

Energy Value Units
SCF Done: -311.243218592 Eh

Energy Value Units
HF -311.2432186 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3218 0.3004 1.7414 1.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4586 -42.1052 -35.5865 -0.4504 4.8933 2.8082

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