GENERAL INFO

Title: 000145570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79250
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: -580.809239414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4126 0.4542 0.1635 0.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3106 -76.4452 -85.0573 0.7969 1.5843 0.1945

JOB |

Energies

Energy Value Units
SCF Done: -580.809224164 Eh
Zero-point correction 0.290869 Eh
Thermal correction to Energy 0.304787 Eh
Thermal correction to Enthalpy 0.305731 Eh
Thermal correction to Gibbs Free Energy 0.252059 Eh
Sum of electronic and zero-point Energies -580.518355 Eh
Sum of electronic and thermal Energies -580.504437 Eh
Sum of electronic and thermal Enthalpies -580.503493 Eh
Sum of electronic and thermal Free Energies -580.557165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4381 -0.4375 0.1410 0.6350

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2713 -76.5360 -85.0309 0.8053 -1.5849 0.3856

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