GENERAL INFO

Title: 000023534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 O 2
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: -813.947159293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2219 -1.2545 -1.8126 2.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1532 -110.0993 -120.7153 3.4065 3.7837 2.9682

JOB |

Energies

Energy Value Units
SCF Done: -813.947176764 Eh
Zero-point correction 0.411139 Eh
Thermal correction to Energy 0.433854 Eh
Thermal correction to Enthalpy 0.434798 Eh
Thermal correction to Gibbs Free Energy 0.356124 Eh
Sum of electronic and zero-point Energies -813.536038 Eh
Sum of electronic and thermal Energies -813.513323 Eh
Sum of electronic and thermal Enthalpies -813.512379 Eh
Sum of electronic and thermal Free Energies -813.591052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3059 1.2316 1.7684 2.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9251 -110.4423 -120.8585 -2.7890 -3.8109 2.2252

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