GENERAL INFO

Title: 000274784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H32O2
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: -816.350129872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 5.8642 1.5802 6.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5845 -129.7158 -117.1864 0.0290 -0.0347 -2.9730

JOB |

Energies

Energy Value Units
SCF Done: -816.349929881 Eh
Zero-point correction 0.452210 Eh
Thermal correction to Energy 0.476327 Eh
Thermal correction to Enthalpy 0.477271 Eh
Thermal correction to Gibbs Free Energy 0.391393 Eh
Sum of electronic and zero-point Energies -815.897720 Eh
Sum of electronic and thermal Energies -815.873603 Eh
Sum of electronic and thermal Enthalpies -815.872659 Eh
Sum of electronic and thermal Free Energies -815.958537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -6.0551 0.4715 6.0734

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5843 -130.6140 -116.4841 0.0027 0.0210 0.1879

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