GENERAL INFO

Title: 000237225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O4
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: -928.562323742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2371 -0.0427 -1.3959 1.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6838 -115.3464 -129.0095 0.0099 10.5346 -4.6849

JOB |

Energies

Energy Value Units
SCF Done: -928.562259070 Eh
Zero-point correction 0.457202 Eh
Thermal correction to Energy 0.483692 Eh
Thermal correction to Enthalpy 0.484636 Eh
Thermal correction to Gibbs Free Energy 0.394673 Eh
Sum of electronic and zero-point Energies -928.105057 Eh
Sum of electronic and thermal Energies -928.078567 Eh
Sum of electronic and thermal Enthalpies -928.077623 Eh
Sum of electronic and thermal Free Energies -928.167586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1288 0.2111 1.4713 1.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1012 -115.0412 -131.1269 1.9473 10.5015 2.2350

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