GENERAL INFO

Title: 000104271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83186
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: -959.716584932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0738 0.8851 -0.0679 1.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7894 -124.6122 -122.2294 5.8497 -1.0801 -0.3827

JOB |

Energies

Energy Value Units
SCF Done: -959.716561252 Eh
Zero-point correction 0.345807 Eh
Thermal correction to Energy 0.368243 Eh
Thermal correction to Enthalpy 0.369187 Eh
Thermal correction to Gibbs Free Energy 0.291290 Eh
Sum of electronic and zero-point Energies -959.370754 Eh
Sum of electronic and thermal Energies -959.348318 Eh
Sum of electronic and thermal Enthalpies -959.347374 Eh
Sum of electronic and thermal Free Energies -959.425272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0812 -0.8735 0.0984 1.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3104 -124.6813 -122.2258 -5.6873 1.0911 -0.2016

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