GENERAL INFO

Title: 000092645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -582.970819803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3147 -0.3010 -1.2328 1.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1061 -84.3971 -90.1422 4.4152 8.4610 -3.6197

JOB |

Energies

Energy Value Units
SCF Done: -582.970854287 Eh
Zero-point correction 0.317598 Eh
Thermal correction to Energy 0.333688 Eh
Thermal correction to Enthalpy 0.334632 Eh
Thermal correction to Gibbs Free Energy 0.274831 Eh
Sum of electronic and zero-point Energies -582.653256 Eh
Sum of electronic and thermal Energies -582.637166 Eh
Sum of electronic and thermal Enthalpies -582.636222 Eh
Sum of electronic and thermal Free Energies -582.696023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3424 0.2792 -1.2305 1.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3309 -84.4009 -89.8739 4.3861 -8.4209 3.5115

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