GENERAL INFO

Title: 000261658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169061
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: -812.752625965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1834 -1.4492 1.3189 4.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6360 -112.8306 -108.7334 -6.2219 -5.9162 -2.6844

JOB |

Energies

Energy Value Units
SCF Done: -812.752757689 Eh
Zero-point correction 0.395407 Eh
Thermal correction to Energy 0.413980 Eh
Thermal correction to Enthalpy 0.414925 Eh
Thermal correction to Gibbs Free Energy 0.348365 Eh
Sum of electronic and zero-point Energies -812.357350 Eh
Sum of electronic and thermal Energies -812.338777 Eh
Sum of electronic and thermal Enthalpies -812.337833 Eh
Sum of electronic and thermal Free Energies -812.404393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1736 1.2728 -1.5157 4.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3985 -113.7018 -108.0728 7.6439 4.7494 -1.9612

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