GENERAL INFO

Title: 000023173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16268
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: -812.990860868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1586 -1.6152 0.3054 1.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9361 -105.0274 -115.3575 5.9815 3.8868 -1.7789

JOB |

Energies

Energy Value Units
SCF Done: -812.990808842 Eh
Zero-point correction 0.409925 Eh
Thermal correction to Energy 0.429855 Eh
Thermal correction to Enthalpy 0.430799 Eh
Thermal correction to Gibbs Free Energy 0.360910 Eh
Sum of electronic and zero-point Energies -812.580884 Eh
Sum of electronic and thermal Energies -812.560954 Eh
Sum of electronic and thermal Enthalpies -812.560010 Eh
Sum of electronic and thermal Free Energies -812.629899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2276 -1.6126 -0.2727 1.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0759 -107.6311 -115.5412 -5.3697 3.3699 2.5201

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