GENERAL INFO

Title: 000068911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -1000.05738798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0169 -1.8940 -1.2279 2.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6807 -125.3973 -128.0489 2.8691 -0.2438 -2.4900

JOB |

Energies

Energy Value Units
SCF Done: -1000.05745056 Eh
Zero-point correction 0.400929 Eh
Thermal correction to Energy 0.421152 Eh
Thermal correction to Enthalpy 0.422096 Eh
Thermal correction to Gibbs Free Energy 0.355364 Eh
Sum of electronic and zero-point Energies -999.656522 Eh
Sum of electronic and thermal Energies -999.636299 Eh
Sum of electronic and thermal Enthalpies -999.635355 Eh
Sum of electronic and thermal Free Energies -999.702087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0267 1.9053 -1.2108 2.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5508 -125.5760 -128.0761 2.7319 -0.0084 2.4955

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