GENERAL INFO

Title: 000171172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 O 3
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: -927.082258966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3256 0.7444 0.3632 1.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0744 -129.2617 -126.2449 -7.5383 1.3672 7.3629

JOB |

Energies

Energy Value Units
SCF Done: -927.082252019 Eh
Zero-point correction 0.417055 Eh
Thermal correction to Energy 0.442843 Eh
Thermal correction to Enthalpy 0.443787 Eh
Thermal correction to Gibbs Free Energy 0.354127 Eh
Sum of electronic and zero-point Energies -926.665197 Eh
Sum of electronic and thermal Energies -926.639409 Eh
Sum of electronic and thermal Enthalpies -926.638465 Eh
Sum of electronic and thermal Free Energies -926.728125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3287 -0.7449 0.3505 1.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3342 -129.0316 -126.4084 -7.5150 -1.5553 -7.3816

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