GENERAL INFO

Title: 000182421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 O 2
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: -733.050262662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4323 2.2445 3.5973 5.4552

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0164 -98.7574 -103.5676 9.7975 11.0819 -2.1998

JOB |

Energies

Energy Value Units
SCF Done: -733.050264936 Eh
Zero-point correction 0.315268 Eh
Thermal correction to Energy 0.330715 Eh
Thermal correction to Enthalpy 0.331659 Eh
Thermal correction to Gibbs Free Energy 0.274092 Eh
Sum of electronic and zero-point Energies -732.734997 Eh
Sum of electronic and thermal Energies -732.719550 Eh
Sum of electronic and thermal Enthalpies -732.718606 Eh
Sum of electronic and thermal Free Energies -732.776173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3815 2.3148 -3.6012 5.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8877 -99.0805 -103.6056 -10.1764 11.1749 2.4224

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