GENERAL INFO

Title: 000226963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143581
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: -817.564085015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9807 0.0966 1.4779 1.7763

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3717 -114.7143 -125.8723 -2.8216 6.5250 -0.2642

JOB |

Energies

Energy Value Units
SCF Done: -817.563913179 Eh
Zero-point correction 0.477803 Eh
Thermal correction to Energy 0.502176 Eh
Thermal correction to Enthalpy 0.503120 Eh
Thermal correction to Gibbs Free Energy 0.421705 Eh
Sum of electronic and zero-point Energies -817.086110 Eh
Sum of electronic and thermal Energies -817.061737 Eh
Sum of electronic and thermal Enthalpies -817.060793 Eh
Sum of electronic and thermal Free Energies -817.142208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9247 -0.0279 -1.5167 1.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6414 -115.0729 -126.4463 3.4757 -6.5799 0.3729

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