GENERAL INFO

Title: 000122542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -812.764457846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2120 -0.3259 -1.3028 2.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2853 -112.7150 -116.9369 -5.1371 -8.0103 -0.9704

JOB |

Energies

Energy Value Units
SCF Done: -812.764331788 Eh
Zero-point correction 0.391487 Eh
Thermal correction to Energy 0.411133 Eh
Thermal correction to Enthalpy 0.412077 Eh
Thermal correction to Gibbs Free Energy 0.344817 Eh
Sum of electronic and zero-point Energies -812.372845 Eh
Sum of electronic and thermal Energies -812.353199 Eh
Sum of electronic and thermal Enthalpies -812.352255 Eh
Sum of electronic and thermal Free Energies -812.419515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1798 -0.4999 -1.3025 2.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5038 -113.4482 -117.0349 -5.6414 -7.8689 -1.5791

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