GENERAL INFO

Title: 000105649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -582.970081240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2857 -0.1935 -2.9694 2.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5279 -85.0158 -91.5687 2.5604 8.1435 -6.9197

JOB |

Energies

Energy Value Units
SCF Done: -582.970041692 Eh
Zero-point correction 0.313476 Eh
Thermal correction to Energy 0.331672 Eh
Thermal correction to Enthalpy 0.332616 Eh
Thermal correction to Gibbs Free Energy 0.266453 Eh
Sum of electronic and zero-point Energies -582.656566 Eh
Sum of electronic and thermal Energies -582.638370 Eh
Sum of electronic and thermal Enthalpies -582.637426 Eh
Sum of electronic and thermal Free Energies -582.703588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2852 0.1565 -2.9713 2.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2180 -83.6201 -93.4312 1.3383 7.8075 -6.5684

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