GENERAL INFO

Title: 000112636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87984
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: -580.844480836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6205 -1.8404 -0.5803 2.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1492 -84.9606 -79.7259 -2.2821 -5.1367 -4.4110

JOB |

Energies

Energy Value Units
SCF Done: -580.844476758 Eh
Zero-point correction 0.285571 Eh
Thermal correction to Energy 0.300964 Eh
Thermal correction to Enthalpy 0.301908 Eh
Thermal correction to Gibbs Free Energy 0.242112 Eh
Sum of electronic and zero-point Energies -580.558905 Eh
Sum of electronic and thermal Energies -580.543513 Eh
Sum of electronic and thermal Enthalpies -580.542568 Eh
Sum of electronic and thermal Free Energies -580.602365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5533 1.7380 -0.8850 2.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0433 -83.6669 -81.3274 -1.0533 5.2309 5.2642

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