GENERAL INFO

Title: 000022283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13842
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: -1076.28419824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4465 -2.1066 -1.1298 2.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9237 -133.2674 -137.6929 10.7654 -4.2935 1.5587

JOB |

Energies

Energy Value Units
SCF Done: -1076.28404093 Eh
Zero-point correction 0.411675 Eh
Thermal correction to Energy 0.434822 Eh
Thermal correction to Enthalpy 0.435766 Eh
Thermal correction to Gibbs Free Energy 0.360119 Eh
Sum of electronic and zero-point Energies -1075.872366 Eh
Sum of electronic and thermal Energies -1075.849219 Eh
Sum of electronic and thermal Enthalpies -1075.848275 Eh
Sum of electronic and thermal Free Energies -1075.923922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2905 2.2969 -0.9305 2.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6072 -134.6717 -138.1916 10.9061 5.2572 -1.8511

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