GENERAL INFO

Title: 000109302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -699.556095754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2394 -0.2707 2.4751 2.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0617 -104.3331 -109.9001 -2.3089 10.9670 -0.1707

JOB |

Energies

Energy Value Units
SCF Done: -699.556085666 Eh
Zero-point correction 0.381091 Eh
Thermal correction to Energy 0.399480 Eh
Thermal correction to Enthalpy 0.400424 Eh
Thermal correction to Gibbs Free Energy 0.335381 Eh
Sum of electronic and zero-point Energies -699.174995 Eh
Sum of electronic and thermal Energies -699.156606 Eh
Sum of electronic and thermal Enthalpies -699.155662 Eh
Sum of electronic and thermal Free Energies -699.220705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2147 -0.2573 2.4887 2.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7217 -104.4287 -110.0793 -2.1289 10.9215 -0.0677

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