GENERAL INFO

Title: 000221725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -812.754624398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1201 1.8095 -1.0773 2.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6877 -116.1232 -115.7062 -0.5664 1.2179 1.4264

JOB |

Energies

Energy Value Units
SCF Done: -812.754368587 Eh
Zero-point correction 0.391591 Eh
Thermal correction to Energy 0.411768 Eh
Thermal correction to Enthalpy 0.412712 Eh
Thermal correction to Gibbs Free Energy 0.342716 Eh
Sum of electronic and zero-point Energies -812.362778 Eh
Sum of electronic and thermal Energies -812.342601 Eh
Sum of electronic and thermal Enthalpies -812.341657 Eh
Sum of electronic and thermal Free Energies -812.411653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1438 1.9100 0.8850 2.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6332 -116.4464 -115.3680 0.9843 1.3659 -1.3466

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