GENERAL INFO

Title: 000276376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177610
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: -621.026496314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2364 -1.6423 -2.4991 3.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5890 -97.6411 -93.8001 4.2288 5.1232 -6.0780

JOB |

Energies

Energy Value Units
SCF Done: -621.026488845 Eh
Zero-point correction 0.329593 Eh
Thermal correction to Energy 0.343888 Eh
Thermal correction to Enthalpy 0.344833 Eh
Thermal correction to Gibbs Free Energy 0.289579 Eh
Sum of electronic and zero-point Energies -620.696896 Eh
Sum of electronic and thermal Energies -620.682601 Eh
Sum of electronic and thermal Enthalpies -620.681656 Eh
Sum of electronic and thermal Free Energies -620.736910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2183 -1.6351 -2.5127 3.2359

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6350 -97.6196 -94.0352 4.2558 5.2510 -6.1706

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