GENERAL INFO

Title: 000113451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87596
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: -660.312257320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1462 0.3767 0.1715 4.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1783 -97.3133 -96.4140 3.3218 -0.6557 1.6811

JOB |

Energies

Energy Value Units
SCF Done: -660.312370123 Eh
Zero-point correction 0.354056 Eh
Thermal correction to Energy 0.371074 Eh
Thermal correction to Enthalpy 0.372018 Eh
Thermal correction to Gibbs Free Energy 0.310641 Eh
Sum of electronic and zero-point Energies -659.958314 Eh
Sum of electronic and thermal Energies -659.941296 Eh
Sum of electronic and thermal Enthalpies -659.940352 Eh
Sum of electronic and thermal Free Energies -660.001729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1216 0.5968 0.1413 4.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3481 -97.7658 -96.4072 4.4998 -0.7313 1.7427

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