GENERAL INFO

Title: 000040383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -660.313401149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8860 -1.3599 0.2561 1.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7432 -93.2763 -102.7252 11.0902 -3.5398 -3.4738

JOB |

Energies

Energy Value Units
SCF Done: -660.313363553 Eh
Zero-point correction 0.352281 Eh
Thermal correction to Energy 0.369770 Eh
Thermal correction to Enthalpy 0.370714 Eh
Thermal correction to Gibbs Free Energy 0.304690 Eh
Sum of electronic and zero-point Energies -659.961082 Eh
Sum of electronic and thermal Energies -659.943594 Eh
Sum of electronic and thermal Enthalpies -659.942650 Eh
Sum of electronic and thermal Free Energies -660.008674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8920 1.3714 0.1526 1.6431

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2751 -92.7162 -103.2385 11.6455 2.6929 2.6347

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