GENERAL INFO

Title: 000074180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 3
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: -887.928997980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5782 -0.3796 -0.1490 1.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4271 -127.2689 -123.5640 10.6267 -0.2191 -0.8718

JOB |

Energies

Energy Value Units
SCF Done: -887.928994502 Eh
Zero-point correction 0.392128 Eh
Thermal correction to Energy 0.415199 Eh
Thermal correction to Enthalpy 0.416143 Eh
Thermal correction to Gibbs Free Energy 0.341040 Eh
Sum of electronic and zero-point Energies -887.536866 Eh
Sum of electronic and thermal Energies -887.513795 Eh
Sum of electronic and thermal Enthalpies -887.512851 Eh
Sum of electronic and thermal Free Energies -887.587955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5799 0.3958 0.0674 1.6301

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3082 -127.5098 -123.5077 -10.5589 -0.0494 -0.2626

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