GENERAL INFO

Title: 000070368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.760051604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0747 -0.0004 -0.0630 0.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8918 -101.9622 -99.9469 -1.7280 -1.2941 -3.7032

JOB |

Energies

Energy Value Units
SCF Done: -699.760017024 Eh
Zero-point correction 0.398673 Eh
Thermal correction to Energy 0.417112 Eh
Thermal correction to Enthalpy 0.418056 Eh
Thermal correction to Gibbs Free Energy 0.353914 Eh
Sum of electronic and zero-point Energies -699.361344 Eh
Sum of electronic and thermal Energies -699.342905 Eh
Sum of electronic and thermal Enthalpies -699.341961 Eh
Sum of electronic and thermal Free Energies -699.406103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0740 -0.0007 0.0635 0.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8539 -102.1768 -99.7755 1.6861 -1.2125 3.6680

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