GENERAL INFO

Title: 000110902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88776
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: -580.870330425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9665 -1.1679 1.1329 1.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6043 -83.6352 -81.4657 -1.3112 2.6476 3.2657

JOB |

Energies

Energy Value Units
SCF Done: -580.870207075 Eh
Zero-point correction 0.291328 Eh
Thermal correction to Energy 0.304984 Eh
Thermal correction to Enthalpy 0.305928 Eh
Thermal correction to Gibbs Free Energy 0.251056 Eh
Sum of electronic and zero-point Energies -580.578879 Eh
Sum of electronic and thermal Energies -580.565223 Eh
Sum of electronic and thermal Enthalpies -580.564279 Eh
Sum of electronic and thermal Free Energies -580.619151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8819 1.0806 1.2801 1.8931

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5236 -82.9011 -82.3307 -0.3274 -2.4616 -3.5896

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