GENERAL INFO

Title: 000229394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26O2
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: -812.768931918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4170 -0.5689 -1.5117 1.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0794 -118.5812 -118.2789 0.2165 -7.3751 0.1699

JOB |

Energies

Energy Value Units
SCF Done: -812.768809666 Eh
Zero-point correction 0.387630 Eh
Thermal correction to Energy 0.409392 Eh
Thermal correction to Enthalpy 0.410336 Eh
Thermal correction to Gibbs Free Energy 0.335732 Eh
Sum of electronic and zero-point Energies -812.381179 Eh
Sum of electronic and thermal Energies -812.359418 Eh
Sum of electronic and thermal Enthalpies -812.358474 Eh
Sum of electronic and thermal Free Energies -812.433078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5006 -0.8590 -1.3392 1.6679

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2665 -118.3425 -117.1070 -0.6845 -8.3258 0.2258

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