GENERAL INFO

Title: /Calculations B_mPW1PW91_6-31G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480652
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C10H19O
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -467.392874819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2138 -1.5429 2.0828 2.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6389 -54.5836 -55.9183 -5.7617 -0.0863 -2.8346

JOB |

Energies

Energy Value Units
SCF Done: -467.392874819 Eh
Zero-point correction 0.276973 Eh
Thermal correction to Energy 0.288913 Eh
Thermal correction to Enthalpy 0.289857 Eh
Thermal correction to Gibbs Free Energy 0.240815 Eh
Sum of electronic and zero-point Energies -467.115902 Eh
Sum of electronic and thermal Energies -467.103962 Eh
Sum of electronic and thermal Enthalpies -467.103018 Eh
Sum of electronic and thermal Free Energies -467.152060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2138 -1.5429 2.0828 2.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6389 -54.5836 -55.9183 -5.7617 -0.0863 -2.8346

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