GENERAL INFO

Title: 000289602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183275
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: -812.763390612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6545 1.2542 -0.4529 5.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6098 -111.0073 -115.0712 4.5561 -1.1996 0.7546

JOB |

Energies

Energy Value Units
SCF Done: -812.763389346 Eh
Zero-point correction 0.393232 Eh
Thermal correction to Energy 0.411815 Eh
Thermal correction to Enthalpy 0.412759 Eh
Thermal correction to Gibbs Free Energy 0.349407 Eh
Sum of electronic and zero-point Energies -812.370157 Eh
Sum of electronic and thermal Energies -812.351574 Eh
Sum of electronic and thermal Enthalpies -812.350630 Eh
Sum of electronic and thermal Free Energies -812.413982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6633 -1.2374 -0.3835 5.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7887 -111.0761 -115.0229 4.7801 0.6928 -0.6979

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