GENERAL INFO

Title: 000006485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 1
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: -659.128779246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8236 0.3320 0.4419 1.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2258 -92.2432 -100.8613 4.4874 3.2239 3.0145

JOB |

Energies

Energy Value Units
SCF Done: -659.128626481 Eh
Zero-point correction 0.331696 Eh
Thermal correction to Energy 0.348361 Eh
Thermal correction to Enthalpy 0.349305 Eh
Thermal correction to Gibbs Free Energy 0.287805 Eh
Sum of electronic and zero-point Energies -658.796930 Eh
Sum of electronic and thermal Energies -658.780266 Eh
Sum of electronic and thermal Enthalpies -658.779322 Eh
Sum of electronic and thermal Free Energies -658.840821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8219 -0.3842 -0.4077 1.9061

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1286 -91.7517 -101.3014 -4.7301 -2.8012 2.3312

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