GENERAL INFO

Title: 000230461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26O4
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: -886.949573297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7803 -1.7928 -0.8476 2.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0730 -114.5594 -119.2589 -1.4184 -3.5977 3.3627

JOB |

Energies

Energy Value Units
SCF Done: -886.949599396 Eh
Zero-point correction 0.383687 Eh
Thermal correction to Energy 0.407550 Eh
Thermal correction to Enthalpy 0.408495 Eh
Thermal correction to Gibbs Free Energy 0.327734 Eh
Sum of electronic and zero-point Energies -886.565913 Eh
Sum of electronic and thermal Energies -886.542049 Eh
Sum of electronic and thermal Enthalpies -886.541105 Eh
Sum of electronic and thermal Free Energies -886.621865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0174 1.5421 -0.8081 2.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6620 -113.8400 -120.0139 -4.0503 2.4583 -3.1322

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