GENERAL INFO

Title: 000183338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1193.98517892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1811 -0.7350 2.2869 3.2446

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4089 -161.7241 -161.3834 21.1737 -5.3219 0.7566

JOB |

Energies

Energy Value Units
SCF Done: -1193.98514523 Eh
Zero-point correction 0.495009 Eh
Thermal correction to Energy 0.521152 Eh
Thermal correction to Enthalpy 0.522096 Eh
Thermal correction to Gibbs Free Energy 0.442164 Eh
Sum of electronic and zero-point Energies -1193.490136 Eh
Sum of electronic and thermal Energies -1193.463993 Eh
Sum of electronic and thermal Enthalpies -1193.463049 Eh
Sum of electronic and thermal Free Energies -1193.542981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2274 -0.7923 -2.2217 3.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4762 -161.9803 -161.3902 -21.3080 -5.1828 -0.3851

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