GENERAL INFO

Title: 000089781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57825
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: -771.381007035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 4.1204 -2.3858 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5212 -112.0739 -104.1903 0.0130 0.0162 7.4070

JOB |

Energies

Energy Value Units
SCF Done: -771.380751314 Eh
Zero-point correction 0.336779 Eh
Thermal correction to Energy 0.353056 Eh
Thermal correction to Enthalpy 0.354000 Eh
Thermal correction to Gibbs Free Energy 0.290861 Eh
Sum of electronic and zero-point Energies -771.043972 Eh
Sum of electronic and thermal Energies -771.027696 Eh
Sum of electronic and thermal Enthalpies -771.026752 Eh
Sum of electronic and thermal Free Energies -771.089890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 4.2789 2.0879 4.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5246 -113.0537 -103.1180 -0.0113 0.0164 -6.6992

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