GENERAL INFO

Title: 000288606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184024
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: -812.776727380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2712 -1.2992 0.0888 1.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1733 -116.4061 -110.8455 5.9629 -1.6757 1.1959

JOB |

Energies

Energy Value Units
SCF Done: -812.776786356 Eh
Zero-point correction 0.395833 Eh
Thermal correction to Energy 0.413899 Eh
Thermal correction to Enthalpy 0.414843 Eh
Thermal correction to Gibbs Free Energy 0.352279 Eh
Sum of electronic and zero-point Energies -812.380953 Eh
Sum of electronic and thermal Energies -812.362888 Eh
Sum of electronic and thermal Enthalpies -812.361944 Eh
Sum of electronic and thermal Free Energies -812.424507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2687 1.2934 0.1702 1.8197

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1005 -116.2443 -111.0240 5.8234 2.0663 -1.5547

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