GENERAL INFO

Title: 000251841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O5
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: -1002.55197344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7778 -2.2042 0.8893 2.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2710 -136.9939 -126.9538 5.7685 2.4933 -4.0086

JOB |

Energies

Energy Value Units
SCF Done: -1002.55191337 Eh
Zero-point correction 0.440266 Eh
Thermal correction to Energy 0.466037 Eh
Thermal correction to Enthalpy 0.466981 Eh
Thermal correction to Gibbs Free Energy 0.379677 Eh
Sum of electronic and zero-point Energies -1002.111648 Eh
Sum of electronic and thermal Energies -1002.085876 Eh
Sum of electronic and thermal Enthalpies -1002.084932 Eh
Sum of electronic and thermal Free Energies -1002.172236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5098 2.0274 -1.3727 2.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8282 -124.5292 -138.6222 0.3102 -2.4621 2.9293

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