GENERAL INFO

Title: 000219682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O4
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: -927.416551718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 0.0000 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6022 -120.4269 -134.9313 0.0105 19.7685 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -927.416542536 Eh
Zero-point correction 0.435524 Eh
Thermal correction to Energy 0.460578 Eh
Thermal correction to Enthalpy 0.461522 Eh
Thermal correction to Gibbs Free Energy 0.375347 Eh
Sum of electronic and zero-point Energies -926.981019 Eh
Sum of electronic and thermal Energies -926.955965 Eh
Sum of electronic and thermal Enthalpies -926.955020 Eh
Sum of electronic and thermal Free Energies -927.041196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0008 0.0000 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2820 -120.4270 -135.2524 0.0072 19.6163 -0.0040

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