GENERAL INFO

Title: 000221940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.249701104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1944 -0.1901 -1.1544 2.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7073 -106.7929 -99.2516 4.4008 -0.5169 4.9635

JOB |

Energies

Energy Value Units
SCF Done: -734.249705171 Eh
Zero-point correction 0.336282 Eh
Thermal correction to Energy 0.353862 Eh
Thermal correction to Enthalpy 0.354806 Eh
Thermal correction to Gibbs Free Energy 0.288244 Eh
Sum of electronic and zero-point Energies -733.913424 Eh
Sum of electronic and thermal Energies -733.895843 Eh
Sum of electronic and thermal Enthalpies -733.894899 Eh
Sum of electronic and thermal Free Energies -733.961462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1896 -0.1586 -1.1681 2.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4675 -106.9735 -99.1110 4.2752 -0.5825 4.9260

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