GENERAL INFO

Title: 000234698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O4
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: -809.646224015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5688 1.7518 0.1039 3.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1327 -106.0297 -105.1742 -8.2176 -0.3300 -0.1515

JOB |

Energies

Energy Value Units
SCF Done: -809.646218666 Eh
Zero-point correction 0.352086 Eh
Thermal correction to Energy 0.372391 Eh
Thermal correction to Enthalpy 0.373335 Eh
Thermal correction to Gibbs Free Energy 0.301828 Eh
Sum of electronic and zero-point Energies -809.294133 Eh
Sum of electronic and thermal Energies -809.273827 Eh
Sum of electronic and thermal Enthalpies -809.272883 Eh
Sum of electronic and thermal Free Energies -809.344391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5579 -1.7676 -0.1061 3.1110

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0434 -106.2861 -105.1736 8.2241 0.2859 -0.1582

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