GENERAL INFO

Title: 000262804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.828188387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5959 1.1112 -1.2241 1.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9425 -80.5638 -84.1570 -6.6683 5.1894 2.8108

JOB |

Energies

Energy Value Units
SCF Done: -580.828179493 Eh
Zero-point correction 0.288182 Eh
Thermal correction to Energy 0.303902 Eh
Thermal correction to Enthalpy 0.304846 Eh
Thermal correction to Gibbs Free Energy 0.244562 Eh
Sum of electronic and zero-point Energies -580.539997 Eh
Sum of electronic and thermal Energies -580.524277 Eh
Sum of electronic and thermal Enthalpies -580.523333 Eh
Sum of electronic and thermal Free Energies -580.583617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6702 -1.3612 0.8867 1.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6952 -81.4284 -82.4423 7.9646 -3.6737 2.9658

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