GENERAL INFO

Title: 000106775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86358
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: -620.993713159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6624 -0.7672 1.9254 2.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1314 -94.0635 -90.4859 -5.8814 6.1126 3.3388

JOB |

Energies

Energy Value Units
SCF Done: -620.993692909 Eh
Zero-point correction 0.324127 Eh
Thermal correction to Energy 0.340221 Eh
Thermal correction to Enthalpy 0.341165 Eh
Thermal correction to Gibbs Free Energy 0.280946 Eh
Sum of electronic and zero-point Energies -620.669566 Eh
Sum of electronic and thermal Energies -620.653472 Eh
Sum of electronic and thermal Enthalpies -620.652528 Eh
Sum of electronic and thermal Free Energies -620.712746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6732 0.5494 1.9940 2.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9514 -93.3542 -91.4912 -5.1213 -6.4614 -3.6793

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