GENERAL INFO

Title: 000162298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -660.282385516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1543 -1.0464 -2.0176 2.2781

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1904 -97.6234 -103.1007 -0.7250 -1.0812 -3.0610

JOB |

Energies

Energy Value Units
SCF Done: -660.282344865 Eh
Zero-point correction 0.355767 Eh
Thermal correction to Energy 0.371197 Eh
Thermal correction to Enthalpy 0.372141 Eh
Thermal correction to Gibbs Free Energy 0.316152 Eh
Sum of electronic and zero-point Energies -659.926578 Eh
Sum of electronic and thermal Energies -659.911148 Eh
Sum of electronic and thermal Enthalpies -659.910204 Eh
Sum of electronic and thermal Free Energies -659.966193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2249 -1.0636 -2.0016 2.2778

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1028 -97.7456 -103.1513 -0.6557 -0.8900 -3.1951

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