GENERAL INFO

Title: 000171201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108075
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: -928.301656309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2846 -0.8269 -0.4991 1.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0452 -133.4728 -126.4716 6.0923 -3.2892 6.2792

JOB |

Energies

Energy Value Units
SCF Done: -928.301633018 Eh
Zero-point correction 0.440079 Eh
Thermal correction to Energy 0.466462 Eh
Thermal correction to Enthalpy 0.467407 Eh
Thermal correction to Gibbs Free Energy 0.374548 Eh
Sum of electronic and zero-point Energies -927.861554 Eh
Sum of electronic and thermal Energies -927.835171 Eh
Sum of electronic and thermal Enthalpies -927.834226 Eh
Sum of electronic and thermal Free Energies -927.927085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3077 -0.7934 0.4935 1.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8932 -133.6074 -126.5177 -5.6430 -3.2290 -6.3957

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