GENERAL INFO

Title: 000155577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -959.682387844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5758 2.0789 -3.6550 4.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9640 -120.6103 -118.4252 -8.5722 -2.3113 1.5565

JOB |

Energies

Energy Value Units
SCF Done: -959.682337047 Eh
Zero-point correction 0.350161 Eh
Thermal correction to Energy 0.369486 Eh
Thermal correction to Enthalpy 0.370430 Eh
Thermal correction to Gibbs Free Energy 0.303564 Eh
Sum of electronic and zero-point Energies -959.332176 Eh
Sum of electronic and thermal Energies -959.312851 Eh
Sum of electronic and thermal Enthalpies -959.311907 Eh
Sum of electronic and thermal Free Energies -959.378773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4835 2.0412 3.7140 4.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2939 -121.0542 -118.5509 9.1295 -2.0937 -1.4753

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