GENERAL INFO

Title: 000182199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1113.09209289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7354 -2.0707 3.7800 6.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6243 -128.7967 -139.6940 6.6725 -9.3264 4.5682

JOB |

Energies

Energy Value Units
SCF Done: -1113.09195799 Eh
Zero-point correction 0.392094 Eh
Thermal correction to Energy 0.416000 Eh
Thermal correction to Enthalpy 0.416944 Eh
Thermal correction to Gibbs Free Energy 0.338938 Eh
Sum of electronic and zero-point Energies -1112.699864 Eh
Sum of electronic and thermal Energies -1112.675958 Eh
Sum of electronic and thermal Enthalpies -1112.675014 Eh
Sum of electronic and thermal Free Energies -1112.753020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7895 5.8212 -1.9792 6.4036

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2993 -145.3785 -144.1131 19.5158 17.4362 -5.6498

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