GENERAL INFO

Title: /Calculations A_mPW1PW91_6-31G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480631
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: -467.374416395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7537 -1.9042 4.4269 6.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6662 -57.7601 -50.5331 -6.4307 9.2726 -0.8031

JOB |

Energies

Energy Value Units
SCF Done: -467.374416395 Eh
Zero-point correction 0.276782 Eh
Thermal correction to Energy 0.289691 Eh
Thermal correction to Enthalpy 0.290635 Eh
Thermal correction to Gibbs Free Energy 0.238730 Eh
Sum of electronic and zero-point Energies -467.097635 Eh
Sum of electronic and thermal Energies -467.084725 Eh
Sum of electronic and thermal Enthalpies -467.083781 Eh
Sum of electronic and thermal Free Energies -467.135687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7537 -1.9042 4.4269 6.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6662 -57.7601 -50.5332 -6.4307 9.2726 -0.8031

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