GENERAL INFO

Title: 000068150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40646
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: -660.249048938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8109 -3.6110 2.6062 5.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7770 -104.1387 -96.8265 -13.6537 5.5562 4.7438

JOB |

Energies

Energy Value Units
SCF Done: -660.249107518 Eh
Zero-point correction 0.347775 Eh
Thermal correction to Energy 0.367769 Eh
Thermal correction to Enthalpy 0.368713 Eh
Thermal correction to Gibbs Free Energy 0.297456 Eh
Sum of electronic and zero-point Energies -659.901333 Eh
Sum of electronic and thermal Energies -659.881338 Eh
Sum of electronic and thermal Enthalpies -659.880394 Eh
Sum of electronic and thermal Free Energies -659.951652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4503 -3.6710 2.8728 5.2662

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3123 -105.8479 -98.1608 -13.5513 6.3907 6.1845

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