GENERAL INFO

Title: /Calculations D_mPW1PW91_6-311+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480627
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: -467.506830182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2811 -1.0703 0.4237 1.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0929 -54.3302 -58.4969 -1.6783 2.7188 -3.8722

JOB |

Energies

Energy Value Units
SCF Done: -467.506830182 Eh
Zero-point correction 0.278683 Eh
Thermal correction to Energy 0.289921 Eh
Thermal correction to Enthalpy 0.290865 Eh
Thermal correction to Gibbs Free Energy 0.243194 Eh
Sum of electronic and zero-point Energies -467.228147 Eh
Sum of electronic and thermal Energies -467.216910 Eh
Sum of electronic and thermal Enthalpies -467.215965 Eh
Sum of electronic and thermal Free Energies -467.263636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2811 -1.0703 0.4237 1.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0929 -54.3302 -58.4969 -1.6783 2.7188 -3.8722

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