GENERAL INFO

Title: 000095668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 O 1
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: -580.616251671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9882 0.9992 0.2650 2.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1467 -86.8894 -81.4312 -6.9337 3.4806 2.3520

JOB |

Energies

Energy Value Units
SCF Done: -580.616224958 Eh
Zero-point correction 0.278129 Eh
Thermal correction to Energy 0.291180 Eh
Thermal correction to Enthalpy 0.292124 Eh
Thermal correction to Gibbs Free Energy 0.237776 Eh
Sum of electronic and zero-point Energies -580.338096 Eh
Sum of electronic and thermal Energies -580.325045 Eh
Sum of electronic and thermal Enthalpies -580.324101 Eh
Sum of electronic and thermal Free Energies -580.378449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9827 -0.9880 -0.3376 2.2408

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7218 -87.1365 -81.1503 7.2299 -3.0054 1.9650

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