GENERAL INFO

Title: 000090358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -734.252655596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1948 1.2307 -0.7237 5.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2021 -103.7303 -105.8594 -17.9921 8.0566 0.2787

JOB |

Energies

Energy Value Units
SCF Done: -734.252700067 Eh
Zero-point correction 0.334314 Eh
Thermal correction to Energy 0.353219 Eh
Thermal correction to Enthalpy 0.354163 Eh
Thermal correction to Gibbs Free Energy 0.284111 Eh
Sum of electronic and zero-point Energies -733.918386 Eh
Sum of electronic and thermal Energies -733.899481 Eh
Sum of electronic and thermal Enthalpies -733.898537 Eh
Sum of electronic and thermal Free Energies -733.968589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1956 1.4224 0.0819 5.3874

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1700 -104.2723 -105.3450 20.1387 -0.0842 -0.4732

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