GENERAL INFO

Title: 000106715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -886.717114232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 -0.2655 -0.1496 0.3053

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7110 -123.0935 -119.9066 -4.8440 8.9828 -0.8938

JOB |

Energies

Energy Value Units
SCF Done: -886.716953223 Eh
Zero-point correction 0.373966 Eh
Thermal correction to Energy 0.393772 Eh
Thermal correction to Enthalpy 0.394717 Eh
Thermal correction to Gibbs Free Energy 0.323959 Eh
Sum of electronic and zero-point Energies -886.342987 Eh
Sum of electronic and thermal Energies -886.323181 Eh
Sum of electronic and thermal Enthalpies -886.322237 Eh
Sum of electronic and thermal Free Energies -886.392995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0202 -0.2014 -0.2286 0.3054

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7534 -122.0684 -120.8237 -7.6067 6.8732 -1.6736

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