GENERAL INFO

Title: /Gas tBuOH
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/28328
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

JOB |

Energies

Energy Value Units
SCF Done: -233.671194667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2031 0.0095 -0.9562 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6854 -33.5284 -34.3656 0.0125 2.7826 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -233.671194667 Eh
Zero-point correction 0.136464 Eh
Thermal correction to Energy 0.143115 Eh
Thermal correction to Enthalpy 0.144059 Eh
Thermal correction to Gibbs Free Energy 0.107540 Eh
Sum of electronic and zero-point Energies -233.534731 Eh
Sum of electronic and thermal Energies -233.528080 Eh
Sum of electronic and thermal Enthalpies -233.527136 Eh
Sum of electronic and thermal Free Energies -233.563654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2031 0.0095 -0.9562 1.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6854 -33.5284 -34.3656 0.0125 2.7826 0.0219

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