GENERAL INFO

Title: 000239570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153850
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: -734.245098238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9848 0.4675 -0.6395 1.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4841 -103.5549 -103.1828 3.6955 -4.8365 6.9388

JOB |

Energies

Energy Value Units
SCF Done: -734.244985349 Eh
Zero-point correction 0.335780 Eh
Thermal correction to Energy 0.352875 Eh
Thermal correction to Enthalpy 0.353819 Eh
Thermal correction to Gibbs Free Energy 0.287734 Eh
Sum of electronic and zero-point Energies -733.909205 Eh
Sum of electronic and thermal Energies -733.892111 Eh
Sum of electronic and thermal Enthalpies -733.891166 Eh
Sum of electronic and thermal Free Energies -733.957251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0751 -0.4151 -0.5192 1.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9805 -106.0294 -102.0028 2.2730 3.0343 -7.3765

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