GENERAL INFO

Title: 000221305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O
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: -736.404636535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2829 2.7725 -0.8819 4.3866

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4950 -101.5383 -114.1328 11.7865 -3.2658 -2.4555

JOB |

Energies

Energy Value Units
SCF Done: -736.404564524 Eh
Zero-point correction 0.363986 Eh
Thermal correction to Energy 0.382605 Eh
Thermal correction to Enthalpy 0.383549 Eh
Thermal correction to Gibbs Free Energy 0.315012 Eh
Sum of electronic and zero-point Energies -736.040579 Eh
Sum of electronic and thermal Energies -736.021960 Eh
Sum of electronic and thermal Enthalpies -736.021016 Eh
Sum of electronic and thermal Free Energies -736.089552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9335 3.9031 0.5204 4.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3139 -112.4538 -114.8119 -16.5509 -1.1756 -1.5976

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