GENERAL INFO

Title: 000250148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157774
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: -886.710529101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8340 -0.6116 0.2716 3.8920

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5254 -122.9783 -122.0273 9.2313 7.5687 1.9452

JOB |

Energies

Energy Value Units
SCF Done: -886.710558828 Eh
Zero-point correction 0.371709 Eh
Thermal correction to Energy 0.393933 Eh
Thermal correction to Enthalpy 0.394877 Eh
Thermal correction to Gibbs Free Energy 0.316852 Eh
Sum of electronic and zero-point Energies -886.338850 Eh
Sum of electronic and thermal Energies -886.316626 Eh
Sum of electronic and thermal Enthalpies -886.315681 Eh
Sum of electronic and thermal Free Energies -886.393707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8389 0.3403 0.5474 3.8926

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8636 -121.1322 -124.5554 11.4405 2.0876 -0.4370

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