GENERAL INFO

Title: 000070702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -661.437315679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8075 -0.7584 0.9829 1.4810

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3894 -101.6095 -97.3607 3.9883 -4.5119 6.0213

JOB |

Energies

Energy Value Units
SCF Done: -661.437311893 Eh
Zero-point correction 0.369033 Eh
Thermal correction to Energy 0.389921 Eh
Thermal correction to Enthalpy 0.390865 Eh
Thermal correction to Gibbs Free Energy 0.317619 Eh
Sum of electronic and zero-point Energies -661.068279 Eh
Sum of electronic and thermal Energies -661.047391 Eh
Sum of electronic and thermal Enthalpies -661.046447 Eh
Sum of electronic and thermal Free Energies -661.119693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7988 -0.7520 -0.9951 1.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2811 -101.5232 -97.4415 -3.7729 -4.7448 -5.9457

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