GENERAL INFO

Title: 000125425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 O 5
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: -1077.43172889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8205 -3.5428 -3.2384 6.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1196 -133.1697 -148.5701 -0.4108 -0.6955 -4.5352

JOB |

Energies

Energy Value Units
SCF Done: -1077.43164509 Eh
Zero-point correction 0.427577 Eh
Thermal correction to Energy 0.453640 Eh
Thermal correction to Enthalpy 0.454584 Eh
Thermal correction to Gibbs Free Energy 0.367742 Eh
Sum of electronic and zero-point Energies -1077.004069 Eh
Sum of electronic and thermal Energies -1076.978005 Eh
Sum of electronic and thermal Enthalpies -1076.977061 Eh
Sum of electronic and thermal Free Energies -1077.063903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7351 -3.9752 2.8374 6.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2584 -133.6644 -147.3932 2.6743 1.2060 4.9727

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