GENERAL INFO

Title: 000081489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49924
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: -580.847342225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0303 -0.5632 -2.6634 2.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0891 -87.5346 -82.0935 -8.7241 9.7319 1.8683

JOB |

Energies

Energy Value Units
SCF Done: -580.847321821 Eh
Zero-point correction 0.286220 Eh
Thermal correction to Energy 0.303127 Eh
Thermal correction to Enthalpy 0.304071 Eh
Thermal correction to Gibbs Free Energy 0.238026 Eh
Sum of electronic and zero-point Energies -580.561102 Eh
Sum of electronic and thermal Energies -580.544195 Eh
Sum of electronic and thermal Enthalpies -580.543251 Eh
Sum of electronic and thermal Free Energies -580.609296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1020 -0.1363 2.7174 2.7227

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2986 -88.2183 -80.6665 9.9977 8.7005 -0.8462

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