GENERAL INFO

Title: 000217396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133769
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: -580.859399651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1523 -0.6119 1.2500 1.4000

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0259 -76.9727 -84.9061 -1.3429 -1.1238 1.7860

JOB |

Energies

Energy Value Units
SCF Done: -580.859456820 Eh
Zero-point correction 0.291925 Eh
Thermal correction to Energy 0.306294 Eh
Thermal correction to Enthalpy 0.307239 Eh
Thermal correction to Gibbs Free Energy 0.249258 Eh
Sum of electronic and zero-point Energies -580.567532 Eh
Sum of electronic and thermal Energies -580.553162 Eh
Sum of electronic and thermal Enthalpies -580.552218 Eh
Sum of electronic and thermal Free Energies -580.610199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2299 0.5614 1.2619 1.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9070 -76.7804 -85.2856 -1.4472 0.7114 -1.3384

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