GENERAL INFO

Title: 000061014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 4
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: -886.965494633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6752 1.1993 0.1969 1.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7352 -111.7906 -118.7373 0.5693 12.2888 -3.4937

JOB |

Energies

Energy Value Units
SCF Done: -886.965496025 Eh
Zero-point correction 0.390383 Eh
Thermal correction to Energy 0.411209 Eh
Thermal correction to Enthalpy 0.412153 Eh
Thermal correction to Gibbs Free Energy 0.338503 Eh
Sum of electronic and zero-point Energies -886.575113 Eh
Sum of electronic and thermal Energies -886.554287 Eh
Sum of electronic and thermal Enthalpies -886.553343 Eh
Sum of electronic and thermal Free Energies -886.626993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6614 1.2079 0.1903 1.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8973 -111.9286 -118.5685 0.5080 12.2955 -3.4246

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