GENERAL INFO

Title: /Calculations B_1_mPW1PW91_6-31G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480650
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: -467.393918739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1338 -2.9709 0.6347 3.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1960 -48.4803 -60.8163 -3.9526 0.6762 -1.7674

JOB |

Energies

Energy Value Units
SCF Done: -467.393918739 Eh
Zero-point correction 0.276998 Eh
Thermal correction to Energy 0.288861 Eh
Thermal correction to Enthalpy 0.289805 Eh
Thermal correction to Gibbs Free Energy 0.240930 Eh
Sum of electronic and zero-point Energies -467.116921 Eh
Sum of electronic and thermal Energies -467.105058 Eh
Sum of electronic and thermal Enthalpies -467.104114 Eh
Sum of electronic and thermal Free Energies -467.152988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1338 -2.9709 0.6347 3.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1960 -48.4802 -60.8163 -3.9526 0.6762 -1.7674

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