GENERAL INFO

Title: 000071703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46264
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: -733.096740955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9993 0.5725 1.1959 1.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3090 -100.1371 -103.4513 -1.2865 -5.2815 -0.6588

JOB |

Energies

Energy Value Units
SCF Done: -733.096751486 Eh
Zero-point correction 0.315508 Eh
Thermal correction to Energy 0.331063 Eh
Thermal correction to Enthalpy 0.332007 Eh
Thermal correction to Gibbs Free Energy 0.271944 Eh
Sum of electronic and zero-point Energies -732.781243 Eh
Sum of electronic and thermal Energies -732.765688 Eh
Sum of electronic and thermal Enthalpies -732.764744 Eh
Sum of electronic and thermal Free Energies -732.824807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0114 -0.4575 1.2347 1.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4462 -100.0612 -103.2533 -0.7009 5.4246 0.3420

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