GENERAL INFO

Title: 000160173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96311
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: -1077.41857813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4320 -3.3180 4.3494 5.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3906 -138.8424 -134.8366 -8.8743 -20.5342 12.1251

JOB |

Energies

Energy Value Units
SCF Done: -1077.41855563 Eh
Zero-point correction 0.427615 Eh
Thermal correction to Energy 0.454655 Eh
Thermal correction to Enthalpy 0.455599 Eh
Thermal correction to Gibbs Free Energy 0.365178 Eh
Sum of electronic and zero-point Energies -1076.990941 Eh
Sum of electronic and thermal Energies -1076.963901 Eh
Sum of electronic and thermal Enthalpies -1076.962956 Eh
Sum of electronic and thermal Free Energies -1077.053378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2526 3.5980 4.1791 5.6550

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7001 -139.8568 -134.1622 -6.1631 20.8405 -12.9991

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