GENERAL INFO

Title: 000126472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65439
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: -928.310470883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9548 0.4384 -1.5565 3.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7200 -126.7254 -129.2586 -4.3862 -5.8952 0.8247

JOB |

Energies

Energy Value Units
SCF Done: -928.310449781 Eh
Zero-point correction 0.441092 Eh
Thermal correction to Energy 0.466866 Eh
Thermal correction to Enthalpy 0.467811 Eh
Thermal correction to Gibbs Free Energy 0.381304 Eh
Sum of electronic and zero-point Energies -927.869358 Eh
Sum of electronic and thermal Energies -927.843583 Eh
Sum of electronic and thermal Enthalpies -927.842639 Eh
Sum of electronic and thermal Free Energies -927.929146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9232 -0.1281 1.6710 3.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0138 -129.1213 -129.3677 5.1362 -5.9513 0.7836

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