GENERAL INFO

Title: 000111885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 O 3
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: -815.377268114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8476 0.5904 -0.9373 2.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7902 -112.0334 -114.1730 0.3267 2.5950 -1.0399

JOB |

Energies

Energy Value Units
SCF Done: -815.377295812 Eh
Zero-point correction 0.447348 Eh
Thermal correction to Energy 0.471986 Eh
Thermal correction to Enthalpy 0.472931 Eh
Thermal correction to Gibbs Free Energy 0.389697 Eh
Sum of electronic and zero-point Energies -814.929947 Eh
Sum of electronic and thermal Energies -814.905309 Eh
Sum of electronic and thermal Enthalpies -814.904365 Eh
Sum of electronic and thermal Free Energies -814.987599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8594 -0.5377 -0.9456 2.1543

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6160 -112.1054 -114.1759 0.5308 -2.5263 1.0522

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