GENERAL INFO

Title: 000108234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -622.216594439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7591 4.0980 0.0478 6.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0036 -98.1531 -95.5995 -27.7857 -0.3449 -0.1011

JOB |

Energies

Energy Value Units
SCF Done: -622.216592532 Eh
Zero-point correction 0.343409 Eh
Thermal correction to Energy 0.361694 Eh
Thermal correction to Enthalpy 0.362638 Eh
Thermal correction to Gibbs Free Energy 0.294015 Eh
Sum of electronic and zero-point Energies -621.873184 Eh
Sum of electronic and thermal Energies -621.854899 Eh
Sum of electronic and thermal Enthalpies -621.853955 Eh
Sum of electronic and thermal Free Energies -621.922578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7424 4.1177 -0.0081 6.2806

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3552 -98.3363 -95.5977 29.0512 -0.0265 -0.0135

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