GENERAL INFO

Title: 000194946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -849.802915143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2807 -2.0969 0.1615 2.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6755 -121.9906 -112.1805 6.5990 -10.6865 2.3695

JOB |

Energies

Energy Value Units
SCF Done: -849.802894690 Eh
Zero-point correction 0.384022 Eh
Thermal correction to Energy 0.407742 Eh
Thermal correction to Enthalpy 0.408686 Eh
Thermal correction to Gibbs Free Energy 0.323852 Eh
Sum of electronic and zero-point Energies -849.418873 Eh
Sum of electronic and thermal Energies -849.395153 Eh
Sum of electronic and thermal Enthalpies -849.394209 Eh
Sum of electronic and thermal Free Energies -849.479042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2364 2.1244 0.1497 2.4626

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8709 -122.2142 -112.4733 6.1562 10.9528 -2.1833

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