GENERAL INFO

Title: 000193113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 4
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: -928.591793977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7792 -4.2027 -0.9209 4.3724

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7328 -139.6074 -126.8916 2.6137 8.7757 -2.8151

JOB |

Energies

Energy Value Units
SCF Done: -928.591771299 Eh
Zero-point correction 0.457460 Eh
Thermal correction to Energy 0.482993 Eh
Thermal correction to Enthalpy 0.483937 Eh
Thermal correction to Gibbs Free Energy 0.395509 Eh
Sum of electronic and zero-point Energies -928.134311 Eh
Sum of electronic and thermal Energies -928.108778 Eh
Sum of electronic and thermal Enthalpies -928.107834 Eh
Sum of electronic and thermal Free Energies -928.196262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4229 4.3479 0.1887 4.3725

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4727 -139.5476 -126.1014 -4.1077 -8.0831 -1.3580

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