GENERAL INFO

Title: 000112185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88160
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: -582.991758812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8181 2.0623 -1.2487 2.5459

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3516 -90.5755 -86.4799 -2.5011 0.8064 3.3238

JOB |

Energies

Energy Value Units
SCF Done: -582.991828640 Eh
Zero-point correction 0.317640 Eh
Thermal correction to Energy 0.333980 Eh
Thermal correction to Enthalpy 0.334924 Eh
Thermal correction to Gibbs Free Energy 0.274759 Eh
Sum of electronic and zero-point Energies -582.674189 Eh
Sum of electronic and thermal Energies -582.657849 Eh
Sum of electronic and thermal Enthalpies -582.656905 Eh
Sum of electronic and thermal Free Energies -582.717069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8662 1.9960 1.3221 2.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3342 -90.3725 -86.8390 2.1814 0.7024 -3.5506

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