GENERAL INFO

Title: 000240192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152661
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: -622.251112941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6009 -2.4932 -0.7866 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4923 -95.5856 -93.8642 6.6731 0.9129 -0.4000

JOB |

Energies

Energy Value Units
SCF Done: -622.250979994 Eh
Zero-point correction 0.346259 Eh
Thermal correction to Energy 0.364001 Eh
Thermal correction to Enthalpy 0.364945 Eh
Thermal correction to Gibbs Free Energy 0.299946 Eh
Sum of electronic and zero-point Energies -621.904721 Eh
Sum of electronic and thermal Energies -621.886979 Eh
Sum of electronic and thermal Enthalpies -621.886035 Eh
Sum of electronic and thermal Free Energies -621.951034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5632 -2.6024 -0.5063 3.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3417 -96.1114 -93.6443 6.9064 -0.2293 0.1413

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