GENERAL INFO

Title: 000221724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130659
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: -812.777555169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8996 -0.9437 -0.8920 1.5797

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9011 -115.3958 -115.9047 -2.8981 -0.1220 -2.2144

JOB |

Energies

Energy Value Units
SCF Done: -812.777510596 Eh
Zero-point correction 0.390017 Eh
Thermal correction to Energy 0.410489 Eh
Thermal correction to Enthalpy 0.411433 Eh
Thermal correction to Gibbs Free Energy 0.338902 Eh
Sum of electronic and zero-point Energies -812.387493 Eh
Sum of electronic and thermal Energies -812.367022 Eh
Sum of electronic and thermal Enthalpies -812.366078 Eh
Sum of electronic and thermal Free Energies -812.438608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5355 1.0129 1.0872 1.5794

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9305 -115.8818 -116.6733 0.8868 -0.3174 -2.1588

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