GENERAL INFO

Title: 000024096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -927.427223170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0100 -1.0817 1.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5298 -133.1261 -122.3425 -14.8958 -0.1376 -0.0972

JOB |

Energies

Energy Value Units
SCF Done: -927.427222046 Eh
Zero-point correction 0.434957 Eh
Thermal correction to Energy 0.460720 Eh
Thermal correction to Enthalpy 0.461664 Eh
Thermal correction to Gibbs Free Energy 0.374018 Eh
Sum of electronic and zero-point Energies -926.992265 Eh
Sum of electronic and thermal Energies -926.966502 Eh
Sum of electronic and thermal Enthalpies -926.965558 Eh
Sum of electronic and thermal Free Energies -927.053204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 1.0818 -0.0011 1.0818

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4708 -122.1928 -133.1859 0.0027 -14.8118 -0.0234

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