GENERAL INFO

Title: 000003322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 1
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: -736.237601784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8534 1.6221 0.1961 2.4707

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8828 -112.5169 -105.2797 -3.8267 -0.8412 0.1901

JOB |

Energies

Energy Value Units
SCF Done: -736.237573376 Eh
Zero-point correction 0.357272 Eh
Thermal correction to Energy 0.378824 Eh
Thermal correction to Enthalpy 0.379768 Eh
Thermal correction to Gibbs Free Energy 0.304442 Eh
Sum of electronic and zero-point Energies -735.880301 Eh
Sum of electronic and thermal Energies -735.858750 Eh
Sum of electronic and thermal Enthalpies -735.857805 Eh
Sum of electronic and thermal Free Energies -735.933131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0497 -1.3458 -0.3045 2.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4584 -110.7627 -105.1437 4.3567 1.3759 -0.1849

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