GENERAL INFO

Title: 000170665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102276
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: -622.158330325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5136 -1.2649 0.4322 2.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1449 -92.2440 -94.2631 -17.4896 3.9888 0.1282

JOB |

Energies

Energy Value Units
SCF Done: -622.158335193 Eh
Zero-point correction 0.343440 Eh
Thermal correction to Energy 0.363299 Eh
Thermal correction to Enthalpy 0.364243 Eh
Thermal correction to Gibbs Free Energy 0.291139 Eh
Sum of electronic and zero-point Energies -621.814895 Eh
Sum of electronic and thermal Energies -621.795036 Eh
Sum of electronic and thermal Enthalpies -621.794092 Eh
Sum of electronic and thermal Free Energies -621.867196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4946 -1.2862 0.4358 2.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9566 -92.6048 -94.2958 -17.3769 3.9015 0.2473

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