GENERAL INFO

Title: 000298888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O2
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: -811.594882861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0410 1.2985 -1.0603 1.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1966 -114.2209 -115.5202 -10.5851 5.1877 3.3516

JOB |

Energies

Energy Value Units
SCF Done: -811.594865190 Eh
Zero-point correction 0.370038 Eh
Thermal correction to Energy 0.390009 Eh
Thermal correction to Enthalpy 0.390953 Eh
Thermal correction to Gibbs Free Energy 0.321178 Eh
Sum of electronic and zero-point Energies -811.224828 Eh
Sum of electronic and thermal Energies -811.204856 Eh
Sum of electronic and thermal Enthalpies -811.203912 Eh
Sum of electronic and thermal Free Energies -811.273688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0650 1.3156 -1.0376 1.6768

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5604 -115.8578 -115.4769 -9.6593 4.5982 3.7587

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