GENERAL INFO

Title: 000249296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153434
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: -886.936215676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5279 0.0207 -2.0933 2.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4952 -101.5771 -122.1643 9.0469 -1.2165 1.2667

JOB |

Energies

Energy Value Units
SCF Done: -886.936263158 Eh
Zero-point correction 0.383415 Eh
Thermal correction to Energy 0.407497 Eh
Thermal correction to Enthalpy 0.408441 Eh
Thermal correction to Gibbs Free Energy 0.327140 Eh
Sum of electronic and zero-point Energies -886.552849 Eh
Sum of electronic and thermal Energies -886.528767 Eh
Sum of electronic and thermal Enthalpies -886.527822 Eh
Sum of electronic and thermal Free Energies -886.609123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2911 0.5878 -2.0567 2.1588

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7143 -98.4122 -122.5926 -7.2824 1.2294 1.8735

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