GENERAL INFO

Title: 000275017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192237
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: -886.951153468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5614 1.1364 -1.3776 1.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9355 -118.2621 -117.2399 7.5480 6.9958 -6.9447

JOB |

Energies

Energy Value Units
SCF Done: -886.950875509 Eh
Zero-point correction 0.390635 Eh
Thermal correction to Energy 0.410615 Eh
Thermal correction to Enthalpy 0.411559 Eh
Thermal correction to Gibbs Free Energy 0.342532 Eh
Sum of electronic and zero-point Energies -886.560241 Eh
Sum of electronic and thermal Energies -886.540260 Eh
Sum of electronic and thermal Enthalpies -886.539316 Eh
Sum of electronic and thermal Free Energies -886.608343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5446 0.9809 1.4987 1.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8227 -119.9571 -115.6129 -8.2138 6.1162 6.6728

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