GENERAL INFO

Title: 000237910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H34O2
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: -817.534001767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7101 0.9789 1.2913 2.3558

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8036 -119.7006 -125.1155 1.4631 4.0070 0.8448

JOB |

Energies

Energy Value Units
SCF Done: -817.533896879 Eh
Zero-point correction 0.479426 Eh
Thermal correction to Energy 0.503526 Eh
Thermal correction to Enthalpy 0.504470 Eh
Thermal correction to Gibbs Free Energy 0.420796 Eh
Sum of electronic and zero-point Energies -817.054471 Eh
Sum of electronic and thermal Energies -817.030371 Eh
Sum of electronic and thermal Enthalpies -817.029427 Eh
Sum of electronic and thermal Free Energies -817.113101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7298 -0.9339 -1.2990 2.3562

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6346 -124.6545 -120.2849 3.8846 2.2584 -1.0684

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