GENERAL INFO

Title: 000029739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 5
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: -998.797389537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4131 -1.0259 -0.1812 3.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8521 -132.0833 -120.8492 -16.6177 0.7519 2.3459

JOB |

Energies

Energy Value Units
SCF Done: -998.797417232 Eh
Zero-point correction 0.369752 Eh
Thermal correction to Energy 0.393328 Eh
Thermal correction to Enthalpy 0.394272 Eh
Thermal correction to Gibbs Free Energy 0.315594 Eh
Sum of electronic and zero-point Energies -998.427665 Eh
Sum of electronic and thermal Energies -998.404089 Eh
Sum of electronic and thermal Enthalpies -998.403145 Eh
Sum of electronic and thermal Free Energies -998.481823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4004 -1.0721 -0.1530 3.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9541 -131.8523 -121.7363 16.0791 3.0469 -4.5565

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