GENERAL INFO

Title: 000108581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85887
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: -697.378673373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1706 -1.5595 0.8697 2.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9751 -106.4948 -95.8196 -15.9425 7.2856 2.8300

JOB |

Energies

Energy Value Units
SCF Done: -697.378661268 Eh
Zero-point correction 0.347416 Eh
Thermal correction to Energy 0.367250 Eh
Thermal correction to Enthalpy 0.368194 Eh
Thermal correction to Gibbs Free Energy 0.294223 Eh
Sum of electronic and zero-point Energies -697.031245 Eh
Sum of electronic and thermal Energies -697.011411 Eh
Sum of electronic and thermal Enthalpies -697.010467 Eh
Sum of electronic and thermal Free Energies -697.084439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1425 -1.5966 0.8391 2.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2528 -107.1432 -95.6748 -15.8378 6.8674 2.7032

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