GENERAL INFO

Title: /Calculations C_mPW1PW91_6-311+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480624
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: -467.484950516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6974 2.8926 -0.5526 4.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8321 -48.9938 -58.9923 -11.8149 3.2490 -2.6978

JOB |

Energies

Energy Value Units
SCF Done: -467.484950516 Eh
Zero-point correction 0.273243 Eh
Thermal correction to Energy 0.285759 Eh
Thermal correction to Enthalpy 0.286703 Eh
Thermal correction to Gibbs Free Energy 0.235177 Eh
Sum of electronic and zero-point Energies -467.211707 Eh
Sum of electronic and thermal Energies -467.199192 Eh
Sum of electronic and thermal Enthalpies -467.198247 Eh
Sum of electronic and thermal Free Energies -467.249773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6974 2.8926 -0.5526 4.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8321 -48.9938 -58.9923 -11.8149 3.2490 -2.6978

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