GENERAL INFO

Title: 000228710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O3
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: -887.915780635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3024 0.2776 -0.6311 0.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3565 -122.1099 -112.4268 -2.0036 -5.3180 0.8172

JOB |

Energies

Energy Value Units
SCF Done: -887.915647054 Eh
Zero-point correction 0.392883 Eh
Thermal correction to Energy 0.415112 Eh
Thermal correction to Enthalpy 0.416056 Eh
Thermal correction to Gibbs Free Energy 0.338201 Eh
Sum of electronic and zero-point Energies -887.522764 Eh
Sum of electronic and thermal Energies -887.500535 Eh
Sum of electronic and thermal Enthalpies -887.499591 Eh
Sum of electronic and thermal Free Energies -887.577447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0418 0.6157 -0.4319 0.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5537 -118.1141 -121.7397 -9.6537 0.3846 1.1200

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