GENERAL INFO

Title: 000124223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90930
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: -733.022382603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0853 -3.0602 1.1223 4.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3868 -103.7908 -102.4991 -3.2700 0.9941 1.8003

JOB |

Energies

Energy Value Units
SCF Done: -733.022388378 Eh
Zero-point correction 0.310079 Eh
Thermal correction to Energy 0.327487 Eh
Thermal correction to Enthalpy 0.328431 Eh
Thermal correction to Gibbs Free Energy 0.266493 Eh
Sum of electronic and zero-point Energies -732.712309 Eh
Sum of electronic and thermal Energies -732.694901 Eh
Sum of electronic and thermal Enthalpies -732.693957 Eh
Sum of electronic and thermal Free Energies -732.755895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0975 3.0768 1.0397 4.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3240 -103.9997 -102.4490 -3.3353 -0.9725 -1.8314

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