GENERAL INFO

Title: 000018995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -998.938513254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3964 -0.1739 0.5516 2.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3674 -118.5690 -117.8718 1.0910 6.4285 6.0004

JOB |

Energies

Energy Value Units
SCF Done: -998.938485631 Eh
Zero-point correction 0.375128 Eh
Thermal correction to Energy 0.398254 Eh
Thermal correction to Enthalpy 0.399198 Eh
Thermal correction to Gibbs Free Energy 0.317695 Eh
Sum of electronic and zero-point Energies -998.563358 Eh
Sum of electronic and thermal Energies -998.540231 Eh
Sum of electronic and thermal Enthalpies -998.539287 Eh
Sum of electronic and thermal Free Energies -998.620791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8213 2.1532 0.8730 2.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5716 -128.3168 -119.7776 -6.1854 1.6057 -10.2165

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