GENERAL INFO

Title: 000103782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 O 6
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: -1035.94717250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7797 3.4645 3.0957 5.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0802 -125.7978 -127.4497 1.6209 -3.1126 -7.7730

JOB |

Energies

Energy Value Units
SCF Done: -1035.94712234 Eh
Zero-point correction 0.370333 Eh
Thermal correction to Energy 0.394361 Eh
Thermal correction to Enthalpy 0.395306 Eh
Thermal correction to Gibbs Free Energy 0.313849 Eh
Sum of electronic and zero-point Energies -1035.576789 Eh
Sum of electronic and thermal Energies -1035.552761 Eh
Sum of electronic and thermal Enthalpies -1035.551817 Eh
Sum of electronic and thermal Free Energies -1035.633274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4216 -5.0022 -2.2314 5.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0866 -128.7737 -125.0056 2.2192 0.1817 -8.6149

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