GENERAL INFO

Title: 000227889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.040530275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0619 2.0267 -0.7390 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1362 -99.1038 -98.6646 -4.7186 3.5943 -0.7649

JOB |

Energies

Energy Value Units
SCF Done: -695.040506546 Eh
Zero-point correction 0.305961 Eh
Thermal correction to Energy 0.323653 Eh
Thermal correction to Enthalpy 0.324597 Eh
Thermal correction to Gibbs Free Energy 0.258901 Eh
Sum of electronic and zero-point Energies -694.734545 Eh
Sum of electronic and thermal Energies -694.716854 Eh
Sum of electronic and thermal Enthalpies -694.715909 Eh
Sum of electronic and thermal Free Energies -694.781606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0748 1.8877 1.0307 2.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9919 -99.3908 -98.9053 4.7694 3.4751 0.3912

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