GENERAL INFO

Title: 000129996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66876
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: -811.661609519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2973 -1.1164 -0.2431 1.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5946 -120.4071 -107.9626 -10.0561 2.1657 0.2025

JOB |

Energies

Energy Value Units
SCF Done: -811.661649030 Eh
Zero-point correction 0.380184 Eh
Thermal correction to Energy 0.401267 Eh
Thermal correction to Enthalpy 0.402212 Eh
Thermal correction to Gibbs Free Energy 0.331851 Eh
Sum of electronic and zero-point Energies -811.281465 Eh
Sum of electronic and thermal Energies -811.260382 Eh
Sum of electronic and thermal Enthalpies -811.259437 Eh
Sum of electronic and thermal Free Energies -811.329798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1682 -1.1445 0.2385 1.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6428 -122.4119 -107.9074 8.1728 2.2527 -0.3477

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