GENERAL INFO

Title: 000294425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.048046366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0827 0.7892 -0.8392 1.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7198 -90.0742 -91.7357 3.3252 -4.1638 -6.5548

JOB |

Energies

Energy Value Units
SCF Done: -621.047944541 Eh
Zero-point correction 0.324115 Eh
Thermal correction to Energy 0.341041 Eh
Thermal correction to Enthalpy 0.341985 Eh
Thermal correction to Gibbs Free Energy 0.280560 Eh
Sum of electronic and zero-point Energies -620.723829 Eh
Sum of electronic and thermal Energies -620.706903 Eh
Sum of electronic and thermal Enthalpies -620.705959 Eh
Sum of electronic and thermal Free Energies -620.767385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3362 -0.8253 -0.1824 1.5811

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6301 -87.2632 -97.4804 5.0249 1.0326 1.1063

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