GENERAL INFO

Title: 000093622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -697.347592653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3125 -0.1677 -1.7238 2.8892

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4182 -95.8602 -99.4527 6.3028 3.4290 -2.3365

JOB |

Energies

Energy Value Units
SCF Done: -697.347609582 Eh
Zero-point correction 0.349540 Eh
Thermal correction to Energy 0.368306 Eh
Thermal correction to Enthalpy 0.369250 Eh
Thermal correction to Gibbs Free Energy 0.301905 Eh
Sum of electronic and zero-point Energies -696.998069 Eh
Sum of electronic and thermal Energies -696.979303 Eh
Sum of electronic and thermal Enthalpies -696.978359 Eh
Sum of electronic and thermal Free Energies -697.045705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4020 -0.2855 1.5801 2.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0148 -96.2289 -100.6868 -4.9354 -3.2085 -2.4552

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