GENERAL INFO

Title: /STEP-A/MeOH OMe
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1043
Program: Gaussian 16 ES64L-G16RevA.03
Author: Maza Quiroga, Ricardo José
Formula: CH3O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Methanol
Eps= 32.613000
Eps(inf)= 1.765709

JOB |

Energies

Energy Value Units
SCF Done: -115.145738324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4147 -0.0008 -0.0011 2.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3172 -15.7966 -15.7984 0.0006 0.0004 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -115.145738324 Eh
Zero-point correction 0.036104 Eh
Thermal correction to Energy 0.038995 Eh
Thermal correction to Enthalpy 0.039939 Eh
Thermal correction to Gibbs Free Energy 0.013872 Eh
Sum of electronic and zero-point Energies -115.109635 Eh
Sum of electronic and thermal Energies -115.106743 Eh
Sum of electronic and thermal Enthalpies -115.105799 Eh
Sum of electronic and thermal Free Energies -115.131866 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4147 -0.0008 -0.0011 2.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.3172 -15.7966 -15.7984 0.0006 0.0004 0.0005

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