GENERAL INFO

Title: 000243688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O4
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: -888.164715434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1453 -0.8925 -2.8804 3.0190

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4277 -113.2105 -122.2013 -1.3844 0.2371 -6.4618

JOB |

Energies

Energy Value Units
SCF Done: -888.164673877 Eh
Zero-point correction 0.408390 Eh
Thermal correction to Energy 0.431868 Eh
Thermal correction to Enthalpy 0.432813 Eh
Thermal correction to Gibbs Free Energy 0.348923 Eh
Sum of electronic and zero-point Energies -887.756284 Eh
Sum of electronic and thermal Energies -887.732805 Eh
Sum of electronic and thermal Enthalpies -887.731861 Eh
Sum of electronic and thermal Free Energies -887.815750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1604 -1.3955 -2.6721 3.0188

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3896 -111.5289 -124.3944 -1.0005 0.8923 -4.7558

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