GENERAL INFO

Title: 000251325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O5
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: -922.810015103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6244 -2.2016 1.5064 2.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9668 -105.0844 -121.3048 5.0010 -1.1207 0.4712

JOB |

Energies

Energy Value Units
SCF Done: -922.810093074 Eh
Zero-point correction 0.359277 Eh
Thermal correction to Energy 0.382945 Eh
Thermal correction to Enthalpy 0.383889 Eh
Thermal correction to Gibbs Free Energy 0.304311 Eh
Sum of electronic and zero-point Energies -922.450816 Eh
Sum of electronic and thermal Energies -922.427148 Eh
Sum of electronic and thermal Enthalpies -922.426204 Eh
Sum of electronic and thermal Free Energies -922.505782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1032 -2.3156 1.4602 2.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3479 -103.5864 -121.3690 6.5834 -2.3861 0.7838

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