GENERAL INFO

Title: 000109470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85292
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: -621.023772768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8763 0.5698 0.1626 4.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2595 -91.2718 -89.5361 -0.4763 2.4554 1.2397

JOB |

Energies

Energy Value Units
SCF Done: -621.023820133 Eh
Zero-point correction 0.322003 Eh
Thermal correction to Energy 0.339266 Eh
Thermal correction to Enthalpy 0.340210 Eh
Thermal correction to Gibbs Free Energy 0.276723 Eh
Sum of electronic and zero-point Energies -620.701817 Eh
Sum of electronic and thermal Energies -620.684554 Eh
Sum of electronic and thermal Enthalpies -620.683610 Eh
Sum of electronic and thermal Free Energies -620.747097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8311 -0.8682 -0.1847 4.9120

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6916 -91.7512 -89.0689 -1.4111 -1.8128 0.6852

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