GENERAL INFO

Title: 000108717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -812.936792572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8518 -0.6842 -3.0017 3.1944

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5520 -112.0424 -116.5302 2.4982 2.9167 -3.3413

JOB |

Energies

Energy Value Units
SCF Done: -812.936778760 Eh
Zero-point correction 0.403953 Eh
Thermal correction to Energy 0.425207 Eh
Thermal correction to Enthalpy 0.426151 Eh
Thermal correction to Gibbs Free Energy 0.353591 Eh
Sum of electronic and zero-point Energies -812.532826 Eh
Sum of electronic and thermal Energies -812.511572 Eh
Sum of electronic and thermal Enthalpies -812.510628 Eh
Sum of electronic and thermal Free Energies -812.583187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9571 0.6204 2.9841 3.1946

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8317 -112.0135 -116.3496 -2.3711 -3.7236 -3.2992

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