GENERAL INFO

Title: 000237223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O2
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: -734.277508992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6104 -0.4264 -1.3421 1.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6382 -99.5438 -105.6215 -2.6965 0.3254 -3.3358

JOB |

Energies

Energy Value Units
SCF Done: -734.277561099 Eh
Zero-point correction 0.334632 Eh
Thermal correction to Energy 0.353314 Eh
Thermal correction to Enthalpy 0.354258 Eh
Thermal correction to Gibbs Free Energy 0.285239 Eh
Sum of electronic and zero-point Energies -733.942929 Eh
Sum of electronic and thermal Energies -733.924247 Eh
Sum of electronic and thermal Enthalpies -733.923303 Eh
Sum of electronic and thermal Free Energies -733.992323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5813 0.5576 1.3065 1.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7353 -102.9849 -103.8566 1.1772 -0.4717 -3.7845

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