GENERAL INFO

Title: 000241948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O3
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: -886.741936278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9627 -1.7867 0.0472 2.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0510 -130.4903 -121.3548 -21.5152 0.2436 0.0968

JOB |

Energies

Energy Value Units
SCF Done: -886.741935502 Eh
Zero-point correction 0.371407 Eh
Thermal correction to Energy 0.393876 Eh
Thermal correction to Enthalpy 0.394820 Eh
Thermal correction to Gibbs Free Energy 0.313556 Eh
Sum of electronic and zero-point Energies -886.370528 Eh
Sum of electronic and thermal Energies -886.348060 Eh
Sum of electronic and thermal Enthalpies -886.347116 Eh
Sum of electronic and thermal Free Energies -886.428380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9683 1.7811 -0.0170 2.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9910 -130.6337 -121.3535 21.8194 0.0883 -0.0737

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