GENERAL INFO

Title: 000036426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -1076.25669847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0830 -0.7501 -3.0217 4.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6825 -122.4609 -142.6007 12.2511 11.1110 -2.5527

JOB |

Energies

Energy Value Units
SCF Done: -1076.25671293 Eh
Zero-point correction 0.407506 Eh
Thermal correction to Energy 0.433413 Eh
Thermal correction to Enthalpy 0.434357 Eh
Thermal correction to Gibbs Free Energy 0.347468 Eh
Sum of electronic and zero-point Energies -1075.849207 Eh
Sum of electronic and thermal Energies -1075.823300 Eh
Sum of electronic and thermal Enthalpies -1075.822356 Eh
Sum of electronic and thermal Free Energies -1075.909245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0696 0.7925 -3.0245 4.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4670 -122.8437 -142.7117 12.4590 -11.7220 2.7051

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