GENERAL INFO

Title: 000086634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58479
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: -849.852078048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3385 2.4127 2.0539 3.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3890 -113.3563 -117.9702 -7.2436 9.2734 -1.8941

JOB |

Energies

Energy Value Units
SCF Done: -849.852008358 Eh
Zero-point correction 0.387088 Eh
Thermal correction to Energy 0.409268 Eh
Thermal correction to Enthalpy 0.410212 Eh
Thermal correction to Gibbs Free Energy 0.332302 Eh
Sum of electronic and zero-point Energies -849.464920 Eh
Sum of electronic and thermal Energies -849.442740 Eh
Sum of electronic and thermal Enthalpies -849.441796 Eh
Sum of electronic and thermal Free Energies -849.519706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3325 -2.0795 -2.3939 3.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7485 -113.0632 -118.5326 8.6900 -7.8409 -1.4516

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