GENERAL INFO

Title: tBuCOOH
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248749
Program: Gaussian 16 ES64L-G16RevA.03
Author: Guo, Wentao
Formula: C5H10O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
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: PCM
Atomic radii SMD-Coulomb.
Solvent Generic
Eps= 16.700000
Eps(inf)= 1.625625

JOB |

Energies

Energy Value Units
SCF Done: -346.379730154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0913 -0.7937 0.5884 2.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8564 -40.2238 -39.6679 -2.4253 -3.1607 3.4214

JOB |

Energies

Energy Value Units
SCF Done: -346.379730154 Eh
Zero-point correction 0.146470 Eh
Thermal correction to Energy 0.154673 Eh
Thermal correction to Enthalpy 0.155617 Eh
Thermal correction to Gibbs Free Energy 0.114398 Eh
Sum of electronic and zero-point Energies -346.233260 Eh
Sum of electronic and thermal Energies -346.225057 Eh
Sum of electronic and thermal Enthalpies -346.224113 Eh
Sum of electronic and thermal Free Energies -346.265332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0913 -0.7937 0.5884 2.3130

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.8564 -40.2239 -39.6679 -2.4253 -3.1607 3.4214

Report data Creative Commons License
This HTML file Creative Commons License