GENERAL INFO

Title: 000015756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11218
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: -734.212221450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7074 1.3755 -1.0794 2.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4049 -99.3453 -104.5186 2.3956 0.5734 -2.9120

JOB |

Energies

Energy Value Units
SCF Done: -734.212166035 Eh
Zero-point correction 0.339177 Eh
Thermal correction to Energy 0.354622 Eh
Thermal correction to Enthalpy 0.355566 Eh
Thermal correction to Gibbs Free Energy 0.296533 Eh
Sum of electronic and zero-point Energies -733.872989 Eh
Sum of electronic and thermal Energies -733.857544 Eh
Sum of electronic and thermal Enthalpies -733.856600 Eh
Sum of electronic and thermal Free Energies -733.915633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7237 -1.4093 -1.0074 2.4438

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3101 -99.1674 -104.8676 2.2752 -0.6677 2.5757

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