GENERAL INFO

Title: 000230963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140459
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: -812.750821301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5675 0.7164 -0.5390 1.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7574 -114.1652 -118.6058 0.3982 -1.9439 -6.5635

JOB |

Energies

Energy Value Units
SCF Done: -812.750644394 Eh
Zero-point correction 0.391090 Eh
Thermal correction to Energy 0.409990 Eh
Thermal correction to Enthalpy 0.410934 Eh
Thermal correction to Gibbs Free Energy 0.343321 Eh
Sum of electronic and zero-point Energies -812.359554 Eh
Sum of electronic and thermal Energies -812.340655 Eh
Sum of electronic and thermal Enthalpies -812.339711 Eh
Sum of electronic and thermal Free Energies -812.407323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5669 -0.7635 0.4703 1.8054

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3765 -112.7541 -119.9379 -0.3938 2.0201 -5.9383

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