GENERAL INFO

Title: 000024980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16549
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: -505.683715799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5982 1.3086 2.7790 3.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7798 -75.2727 -77.8750 0.2941 8.4284 -4.7564

JOB |

Energies

Energy Value Units
SCF Done: -505.683667934 Eh
Zero-point correction 0.282359 Eh
Thermal correction to Energy 0.298160 Eh
Thermal correction to Enthalpy 0.299104 Eh
Thermal correction to Gibbs Free Energy 0.237580 Eh
Sum of electronic and zero-point Energies -505.401309 Eh
Sum of electronic and thermal Energies -505.385508 Eh
Sum of electronic and thermal Enthalpies -505.384564 Eh
Sum of electronic and thermal Free Energies -505.446088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4938 1.3830 -2.8008 3.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7270 -75.3403 -78.2560 -0.5049 8.4081 5.2650

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