GENERAL INFO

Title: 000226953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143591
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: -734.278549455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2573 -0.0209 1.4920 1.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9917 -94.8056 -111.4093 -5.1994 -6.9742 -3.2875

JOB |

Energies

Energy Value Units
SCF Done: -734.278558876 Eh
Zero-point correction 0.335473 Eh
Thermal correction to Energy 0.354056 Eh
Thermal correction to Enthalpy 0.355000 Eh
Thermal correction to Gibbs Free Energy 0.285582 Eh
Sum of electronic and zero-point Energies -733.943086 Eh
Sum of electronic and thermal Energies -733.924503 Eh
Sum of electronic and thermal Enthalpies -733.923559 Eh
Sum of electronic and thermal Free Energies -733.992977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2298 -0.0219 -1.4965 1.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6516 -94.8098 -111.6380 5.1445 -6.4694 3.4089

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