GENERAL INFO

Title: 000114621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -622.218484882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9053 1.5152 -1.7902 2.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9328 -87.3887 -96.1061 -4.1361 2.4480 -3.4204

JOB |

Energies

Energy Value Units
SCF Done: -622.218467549 Eh
Zero-point correction 0.342337 Eh
Thermal correction to Energy 0.360896 Eh
Thermal correction to Enthalpy 0.361841 Eh
Thermal correction to Gibbs Free Energy 0.294136 Eh
Sum of electronic and zero-point Energies -621.876131 Eh
Sum of electronic and thermal Energies -621.857571 Eh
Sum of electronic and thermal Enthalpies -621.856627 Eh
Sum of electronic and thermal Free Energies -621.924332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5462 1.5008 -1.9415 2.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2407 -86.9828 -95.0892 -2.9815 2.4954 -4.5600

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