GENERAL INFO

Title: 000109356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -581.783443183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3980 -0.6620 2.7420 3.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0941 -85.4554 -89.5194 3.4120 -12.7723 0.8119

JOB |

Energies

Energy Value Units
SCF Done: -581.783445960 Eh
Zero-point correction 0.294149 Eh
Thermal correction to Energy 0.310376 Eh
Thermal correction to Enthalpy 0.311321 Eh
Thermal correction to Gibbs Free Energy 0.249884 Eh
Sum of electronic and zero-point Energies -581.489297 Eh
Sum of electronic and thermal Energies -581.473070 Eh
Sum of electronic and thermal Enthalpies -581.472125 Eh
Sum of electronic and thermal Free Energies -581.533562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3700 -0.7395 -2.7467 3.7024

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0201 -85.5469 -89.7660 -3.9443 -12.7304 -1.0576

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