GENERAL INFO

Title: 000005634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2578
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: -580.835926320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1973 -1.0100 0.0621 1.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6823 -85.6040 -81.4312 -9.6197 0.4907 0.3005

JOB |

Energies

Energy Value Units
SCF Done: -580.835936158 Eh
Zero-point correction 0.288051 Eh
Thermal correction to Energy 0.304281 Eh
Thermal correction to Enthalpy 0.305225 Eh
Thermal correction to Gibbs Free Energy 0.241205 Eh
Sum of electronic and zero-point Energies -580.547885 Eh
Sum of electronic and thermal Energies -580.531655 Eh
Sum of electronic and thermal Enthalpies -580.530711 Eh
Sum of electronic and thermal Free Energies -580.594732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1931 -1.0126 0.0166 1.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5896 -85.7304 -81.4127 -9.5930 0.0544 0.1136

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