GENERAL INFO

Title: 000108258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 3
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: -771.358932397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3859 0.6080 2.6435 3.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5897 -108.1836 -106.6885 -5.7666 -5.6410 -0.6842

JOB |

Energies

Energy Value Units
SCF Done: -771.358840952 Eh
Zero-point correction 0.332529 Eh
Thermal correction to Energy 0.350869 Eh
Thermal correction to Enthalpy 0.351813 Eh
Thermal correction to Gibbs Free Energy 0.285452 Eh
Sum of electronic and zero-point Energies -771.026312 Eh
Sum of electronic and thermal Energies -771.007972 Eh
Sum of electronic and thermal Enthalpies -771.007028 Eh
Sum of electronic and thermal Free Energies -771.073389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2311 -0.0855 2.7848 3.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2740 -108.9594 -105.7363 -0.7464 8.1694 2.1431

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