GENERAL INFO

Title: 000111585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -928.285209846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9674 -1.2766 -0.3076 2.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2969 -126.3053 -133.3902 -2.4784 16.1193 -0.8748

JOB |

Energies

Energy Value Units
SCF Done: -928.285190934 Eh
Zero-point correction 0.441249 Eh
Thermal correction to Energy 0.466912 Eh
Thermal correction to Enthalpy 0.467856 Eh
Thermal correction to Gibbs Free Energy 0.380067 Eh
Sum of electronic and zero-point Energies -927.843942 Eh
Sum of electronic and thermal Energies -927.818279 Eh
Sum of electronic and thermal Enthalpies -927.817335 Eh
Sum of electronic and thermal Free Energies -927.905124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0197 1.2053 0.2493 2.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7336 -126.0639 -134.3822 1.7057 -16.3910 -1.4514

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