GENERAL INFO

Title: /fe_ch4 ch3oh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216725
Program: Gaussian 16 ES64L-G16RevC.01
Author: Skjelstad, Bastian Bjerkem
Formula: CH4O
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 Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -115.638161350 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1989 -0.6944 1.2030 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1516 -13.8484 -15.2347 2.2097 -4.1385 0.8396

JOB |

Energies

Energy Value Units
SCF Done: -115.638161350 Eh
Zero-point correction 0.050998 Eh
Thermal correction to Energy 0.054306 Eh
Thermal correction to Enthalpy 0.055250 Eh
Thermal correction to Gibbs Free Energy 0.028261 Eh
Sum of electronic and zero-point Energies -115.587164 Eh
Sum of electronic and thermal Energies -115.583856 Eh
Sum of electronic and thermal Enthalpies -115.582911 Eh
Sum of electronic and thermal Free Energies -115.609900 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1989 -0.6944 1.2030 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1516 -13.8484 -15.2347 2.2097 -4.1385 0.8396

JOB |

Energies

Energy Value Units
SCF Done: -115.638161350 Eh

Energy Value Units
HF -115.6381613 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1989 -0.6944 1.2030 1.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.1516 -13.8484 -15.2347 2.2097 -4.1385 0.8396

JOB |

Energies

Energy Value Units
SCF Done: -115.777588548 Eh

Energy Value Units
HF -115.7775885 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2163 -0.7350 1.2733 1.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3055 -14.1993 -15.6549 2.3095 -4.3157 0.8785

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