GENERAL INFO

Title: /Water tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garay Ruiz, Diego
Formula: C4H10O
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: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -233.677925107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6967 0.0033 -1.5619 2.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7674 -33.5391 -34.7397 0.0040 3.2346 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -233.677925107 Eh
Zero-point correction 0.135953 Eh
Thermal correction to Energy 0.142579 Eh
Thermal correction to Enthalpy 0.143523 Eh
Thermal correction to Gibbs Free Energy 0.107077 Eh
Sum of electronic and zero-point Energies -233.541972 Eh
Sum of electronic and thermal Energies -233.535347 Eh
Sum of electronic and thermal Enthalpies -233.534402 Eh
Sum of electronic and thermal Free Energies -233.570849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6967 0.0033 -1.5619 2.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.7674 -33.5391 -34.7397 0.0040 3.2346 0.0062

Report data Creative Commons License
This HTML file Creative Commons License