GENERAL INFO

Title: 000167095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103475
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: -734.246691590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1323 1.0387 0.0264 4.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3866 -101.8120 -105.5696 4.4218 -2.2387 0.1529

JOB |

Energies

Energy Value Units
SCF Done: -734.246693521 Eh
Zero-point correction 0.332663 Eh
Thermal correction to Energy 0.351520 Eh
Thermal correction to Enthalpy 0.352464 Eh
Thermal correction to Gibbs Free Energy 0.285583 Eh
Sum of electronic and zero-point Energies -733.914030 Eh
Sum of electronic and thermal Energies -733.895173 Eh
Sum of electronic and thermal Enthalpies -733.894229 Eh
Sum of electronic and thermal Free Energies -733.961110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1469 0.9794 0.0048 4.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6254 -101.6241 -105.6042 -4.2108 -2.3870 -0.1858

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