GENERAL INFO

Title: 000158224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1115.44306651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1953 2.4812 -2.2404 5.3644

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6922 -135.6710 -146.4784 2.4806 1.0482 -7.0322

JOB |

Energies

Energy Value Units
SCF Done: -1115.44298249 Eh
Zero-point correction 0.434185 Eh
Thermal correction to Energy 0.461794 Eh
Thermal correction to Enthalpy 0.462738 Eh
Thermal correction to Gibbs Free Energy 0.372514 Eh
Sum of electronic and zero-point Energies -1115.008798 Eh
Sum of electronic and thermal Energies -1114.981188 Eh
Sum of electronic and thermal Enthalpies -1114.980244 Eh
Sum of electronic and thermal Free Energies -1115.070469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7325 -3.2482 -2.0717 5.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2958 -132.4064 -147.7066 3.3040 -0.9046 6.1193

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