GENERAL INFO

Title: 000064884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38806
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: -621.064140565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6951 -0.7953 1.7848 2.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9259 -88.7861 -95.2098 4.1955 -6.7351 5.4464

JOB |

Energies

Energy Value Units
SCF Done: -621.064072716 Eh
Zero-point correction 0.323654 Eh
Thermal correction to Energy 0.339800 Eh
Thermal correction to Enthalpy 0.340744 Eh
Thermal correction to Gibbs Free Energy 0.280395 Eh
Sum of electronic and zero-point Energies -620.740419 Eh
Sum of electronic and thermal Energies -620.724273 Eh
Sum of electronic and thermal Enthalpies -620.723329 Eh
Sum of electronic and thermal Free Energies -620.783677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6869 0.4505 1.9044 2.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8318 -86.9982 -97.1901 2.7964 7.3537 -3.9046

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