GENERAL INFO

Title: 000013700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.065264616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8015 1.0165 -0.9431 2.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6513 -92.5466 -95.1818 -5.1803 -2.1907 0.0928

JOB |

Energies

Energy Value Units
SCF Done: -621.065227620 Eh
Zero-point correction 0.324939 Eh
Thermal correction to Energy 0.341980 Eh
Thermal correction to Enthalpy 0.342924 Eh
Thermal correction to Gibbs Free Energy 0.277751 Eh
Sum of electronic and zero-point Energies -620.740289 Eh
Sum of electronic and thermal Energies -620.723247 Eh
Sum of electronic and thermal Enthalpies -620.722303 Eh
Sum of electronic and thermal Free Energies -620.787477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7914 -1.2277 0.6728 2.2736

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6422 -92.7852 -94.9717 4.8781 3.1923 0.6497

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