GENERAL INFO

Title: 000184284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1075.06787590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2271 -0.4961 1.2856 4.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0827 -129.8608 -134.7564 2.2852 8.8267 10.7774

JOB |

Energies

Energy Value Units
SCF Done: -1075.06787833 Eh
Zero-point correction 0.387457 Eh
Thermal correction to Energy 0.410118 Eh
Thermal correction to Enthalpy 0.411062 Eh
Thermal correction to Gibbs Free Energy 0.335201 Eh
Sum of electronic and zero-point Energies -1074.680422 Eh
Sum of electronic and thermal Energies -1074.657760 Eh
Sum of electronic and thermal Enthalpies -1074.656816 Eh
Sum of electronic and thermal Free Energies -1074.732677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2910 0.0204 1.1651 4.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8113 -125.5302 -138.7212 4.3263 -8.5278 -8.3366

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