GENERAL INFO

Title: 000229396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O2
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: -852.019893312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3156 -0.5159 -1.4568 1.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2795 -124.9821 -124.7816 0.5005 -5.9824 0.3197

JOB |

Energies

Energy Value Units
SCF Done: -852.019784994 Eh
Zero-point correction 0.415602 Eh
Thermal correction to Energy 0.438703 Eh
Thermal correction to Enthalpy 0.439647 Eh
Thermal correction to Gibbs Free Energy 0.361674 Eh
Sum of electronic and zero-point Energies -851.604183 Eh
Sum of electronic and thermal Energies -851.581082 Eh
Sum of electronic and thermal Enthalpies -851.580138 Eh
Sum of electronic and thermal Free Energies -851.658111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3766 -0.8063 -1.3018 1.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0243 -124.6415 -124.1306 -0.1999 -6.8446 0.3745

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