GENERAL INFO

Title: 000249567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153227
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: -771.319822668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6198 -0.7908 1.5109 1.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0337 -102.4894 -110.5712 -7.1938 8.9494 5.3942

JOB |

Energies

Energy Value Units
SCF Done: -771.319812031 Eh
Zero-point correction 0.332064 Eh
Thermal correction to Energy 0.350619 Eh
Thermal correction to Enthalpy 0.351564 Eh
Thermal correction to Gibbs Free Energy 0.283624 Eh
Sum of electronic and zero-point Energies -770.987748 Eh
Sum of electronic and thermal Energies -770.969193 Eh
Sum of electronic and thermal Enthalpies -770.968248 Eh
Sum of electronic and thermal Free Energies -771.036188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4252 -1.5929 -0.7569 1.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8975 -108.3296 -101.8876 12.8225 3.7675 -4.2597

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