GENERAL INFO

Title: 000271985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O3
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: -771.296746987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7913 -0.9094 -2.7294 3.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2118 -92.2272 -105.6160 -2.7398 2.4579 3.7081

JOB |

Energies

Energy Value Units
SCF Done: -771.296733430 Eh
Zero-point correction 0.331818 Eh
Thermal correction to Energy 0.351440 Eh
Thermal correction to Enthalpy 0.352384 Eh
Thermal correction to Gibbs Free Energy 0.281827 Eh
Sum of electronic and zero-point Energies -770.964916 Eh
Sum of electronic and thermal Energies -770.945293 Eh
Sum of electronic and thermal Enthalpies -770.944349 Eh
Sum of electronic and thermal Free Energies -771.014906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2262 1.4232 -2.8207 3.3890

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4812 -93.3544 -106.1723 -3.5452 -2.7038 -2.9298

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