GENERAL INFO

Title: 000083177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -543.745873207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1773 3.6996 -0.5934 3.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6641 -83.5942 -80.9328 7.3798 -2.3314 0.6341

JOB |

Energies

Energy Value Units
SCF Done: -543.745859083 Eh
Zero-point correction 0.288355 Eh
Thermal correction to Energy 0.303545 Eh
Thermal correction to Enthalpy 0.304489 Eh
Thermal correction to Gibbs Free Energy 0.248353 Eh
Sum of electronic and zero-point Energies -543.457504 Eh
Sum of electronic and thermal Energies -543.442314 Eh
Sum of electronic and thermal Enthalpies -543.441370 Eh
Sum of electronic and thermal Free Energies -543.497507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9551 3.7896 0.3873 3.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6926 -83.5716 -81.3483 -7.5069 -1.7983 -1.8574

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