GENERAL INFO

Title: 000074409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 2
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: -580.856597497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1123 -0.7328 -1.1717 1.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3765 -79.1729 -83.8252 -6.2637 -4.1288 -2.9128

JOB |

Energies

Energy Value Units
SCF Done: -580.856586664 Eh
Zero-point correction 0.293898 Eh
Thermal correction to Energy 0.307375 Eh
Thermal correction to Enthalpy 0.308319 Eh
Thermal correction to Gibbs Free Energy 0.254172 Eh
Sum of electronic and zero-point Energies -580.562689 Eh
Sum of electronic and thermal Energies -580.549212 Eh
Sum of electronic and thermal Enthalpies -580.548267 Eh
Sum of electronic and thermal Free Energies -580.602415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8186 1.0424 -1.1795 1.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7130 -82.9079 -83.8876 -4.7965 3.0165 4.1309

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