GENERAL INFO

Title: 000246931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O
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: -622.247252345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8170 -0.2439 -3.3965 3.5018

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7633 -91.6608 -101.5027 3.9762 6.9950 -0.1023

JOB |

Energies

Energy Value Units
SCF Done: -622.247106147 Eh
Zero-point correction 0.346904 Eh
Thermal correction to Energy 0.364638 Eh
Thermal correction to Enthalpy 0.365582 Eh
Thermal correction to Gibbs Free Energy 0.297562 Eh
Sum of electronic and zero-point Energies -621.900202 Eh
Sum of electronic and thermal Energies -621.882469 Eh
Sum of electronic and thermal Enthalpies -621.881524 Eh
Sum of electronic and thermal Free Energies -621.949544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5893 0.1149 -3.4502 3.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2008 -91.4964 -102.5847 3.3941 6.9450 0.6688

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