GENERAL INFO

Title: 000227802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142892
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: -771.347106481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1166 4.4072 0.7601 6.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2613 -111.8994 -98.8050 14.9801 4.9134 1.5107

JOB |

Energies

Energy Value Units
SCF Done: -771.347123541 Eh
Zero-point correction 0.331049 Eh
Thermal correction to Energy 0.350783 Eh
Thermal correction to Enthalpy 0.351727 Eh
Thermal correction to Gibbs Free Energy 0.278026 Eh
Sum of electronic and zero-point Energies -771.016074 Eh
Sum of electronic and thermal Energies -770.996340 Eh
Sum of electronic and thermal Enthalpies -770.995396 Eh
Sum of electronic and thermal Free Energies -771.069098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0783 -4.3801 1.0626 6.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8761 -112.3698 -98.7433 15.9223 -6.3647 -0.4779

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