GENERAL INFO

Title: 000226420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144107
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: -736.439721442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2176 -3.0468 -0.7563 3.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6773 -110.0965 -110.8638 -13.1005 -3.6763 -0.2592

JOB |

Energies

Energy Value Units
SCF Done: -736.439660433 Eh
Zero-point correction 0.362284 Eh
Thermal correction to Energy 0.381971 Eh
Thermal correction to Enthalpy 0.382915 Eh
Thermal correction to Gibbs Free Energy 0.315353 Eh
Sum of electronic and zero-point Energies -736.077376 Eh
Sum of electronic and thermal Energies -736.057689 Eh
Sum of electronic and thermal Enthalpies -736.056745 Eh
Sum of electronic and thermal Free Energies -736.124307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2467 -3.0453 0.6701 3.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3748 -109.0029 -111.3147 13.3737 -3.0194 1.3804

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