GENERAL INFO

Title: 000114567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 1
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: -662.700049567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0048 1.0617 -2.3151 2.5469

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2115 -104.2165 -103.7471 -2.1797 3.8624 5.5946

JOB |

Energies

Energy Value Units
SCF Done: -662.700016355 Eh
Zero-point correction 0.399219 Eh
Thermal correction to Energy 0.417517 Eh
Thermal correction to Enthalpy 0.418461 Eh
Thermal correction to Gibbs Free Energy 0.354009 Eh
Sum of electronic and zero-point Energies -662.300797 Eh
Sum of electronic and thermal Energies -662.282499 Eh
Sum of electronic and thermal Enthalpies -662.281555 Eh
Sum of electronic and thermal Free Energies -662.346008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1440 1.0744 2.3038 2.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7162 -104.7875 -103.7832 1.6905 3.2431 -6.0577

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