GENERAL INFO

Title: 000101160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80993
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: -928.339217803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7898 0.7267 -0.8376 3.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3781 -134.2118 -122.3027 8.0554 -3.3125 4.6433

JOB |

Energies

Energy Value Units
SCF Done: -928.339216229 Eh
Zero-point correction 0.444726 Eh
Thermal correction to Energy 0.469535 Eh
Thermal correction to Enthalpy 0.470479 Eh
Thermal correction to Gibbs Free Energy 0.384160 Eh
Sum of electronic and zero-point Energies -927.894490 Eh
Sum of electronic and thermal Energies -927.869681 Eh
Sum of electronic and thermal Enthalpies -927.868737 Eh
Sum of electronic and thermal Free Energies -927.955056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7891 -0.6535 0.8985 3.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0216 -133.5344 -122.7570 -7.0065 4.2857 4.9847

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