GENERAL INFO

Title: 000012204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 4
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: -809.662769445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0032 -3.3399 -0.0447 3.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9423 -115.6844 -101.2710 -0.0063 2.3269 -0.2244

JOB |

Energies

Energy Value Units
SCF Done: -809.662771298 Eh
Zero-point correction 0.352136 Eh
Thermal correction to Energy 0.373823 Eh
Thermal correction to Enthalpy 0.374768 Eh
Thermal correction to Gibbs Free Energy 0.296254 Eh
Sum of electronic and zero-point Energies -809.310635 Eh
Sum of electronic and thermal Energies -809.288948 Eh
Sum of electronic and thermal Enthalpies -809.288004 Eh
Sum of electronic and thermal Free Energies -809.366517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -3.3402 0.0000 3.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9634 -115.8339 -101.2463 0.0031 2.4479 0.0169

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