GENERAL INFO

Title: /Calculations A_mPW1PW91_6-31+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480640
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: -467.381051166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8016 -1.9560 4.3313 6.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3433 -58.1208 -51.5893 -6.8077 9.2585 -0.7612

JOB |

Energies

Energy Value Units
SCF Done: -467.381051166 Eh
Zero-point correction 0.276073 Eh
Thermal correction to Energy 0.289115 Eh
Thermal correction to Enthalpy 0.290059 Eh
Thermal correction to Gibbs Free Energy 0.237663 Eh
Sum of electronic and zero-point Energies -467.104978 Eh
Sum of electronic and thermal Energies -467.091936 Eh
Sum of electronic and thermal Enthalpies -467.090992 Eh
Sum of electronic and thermal Free Energies -467.143388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8016 -1.9560 4.3313 6.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3433 -58.1208 -51.5893 -6.8077 9.2585 -0.7612

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