GENERAL INFO

Title: 000107072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -734.256981737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8535 0.2699 -1.8876 2.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7298 -100.0359 -107.7621 -2.7240 -5.1634 -0.9171

JOB |

Energies

Energy Value Units
SCF Done: -734.256951762 Eh
Zero-point correction 0.336728 Eh
Thermal correction to Energy 0.352394 Eh
Thermal correction to Enthalpy 0.353338 Eh
Thermal correction to Gibbs Free Energy 0.294272 Eh
Sum of electronic and zero-point Energies -733.920224 Eh
Sum of electronic and thermal Energies -733.904558 Eh
Sum of electronic and thermal Enthalpies -733.903613 Eh
Sum of electronic and thermal Free Energies -733.962680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8713 -0.0762 -1.8971 2.0890

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5975 -100.3407 -107.4867 -3.2235 4.7737 1.6682

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