GENERAL INFO

Title: 000139823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 O 1
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: -505.644290727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1187 -3.2288 -0.4129 3.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8225 -87.1511 -74.6181 0.4228 0.8070 -1.6702

JOB |

Energies

Energy Value Units
SCF Done: -505.644231275 Eh
Zero-point correction 0.280353 Eh
Thermal correction to Energy 0.295717 Eh
Thermal correction to Enthalpy 0.296661 Eh
Thermal correction to Gibbs Free Energy 0.238954 Eh
Sum of electronic and zero-point Energies -505.363878 Eh
Sum of electronic and thermal Energies -505.348514 Eh
Sum of electronic and thermal Enthalpies -505.347570 Eh
Sum of electronic and thermal Free Energies -505.405278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -3.2570 -0.0010 3.2570

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8895 -87.7591 -74.3168 -0.0224 0.8737 -0.0092

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