GENERAL INFO

Title: 000038192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -811.823689417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3860 -0.0445 1.3660 1.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3368 -114.9384 -115.4607 10.3049 12.7232 -5.8560

JOB |

Energies

Energy Value Units
SCF Done: -811.823555992 Eh
Zero-point correction 0.382861 Eh
Thermal correction to Energy 0.402836 Eh
Thermal correction to Enthalpy 0.403780 Eh
Thermal correction to Gibbs Free Energy 0.331224 Eh
Sum of electronic and zero-point Energies -811.440695 Eh
Sum of electronic and thermal Energies -811.420720 Eh
Sum of electronic and thermal Enthalpies -811.419776 Eh
Sum of electronic and thermal Free Energies -811.492332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4032 0.2381 -1.3407 1.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7355 -113.5531 -117.4481 -8.3168 -13.7828 -5.9062

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