GENERAL INFO

Title: 000140116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73949
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: -581.732199705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6813 -3.0589 0.1917 3.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2443 -84.7111 -84.4123 -14.5513 -2.5791 0.2596

JOB |

Energies

Energy Value Units
SCF Done: -581.732181431 Eh
Zero-point correction 0.290046 Eh
Thermal correction to Energy 0.308216 Eh
Thermal correction to Enthalpy 0.309160 Eh
Thermal correction to Gibbs Free Energy 0.240177 Eh
Sum of electronic and zero-point Energies -581.442135 Eh
Sum of electronic and thermal Energies -581.423966 Eh
Sum of electronic and thermal Enthalpies -581.423021 Eh
Sum of electronic and thermal Free Energies -581.492004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0166 -3.1154 -0.3935 3.1402

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2692 -89.5284 -84.7818 -11.1746 -4.6500 -1.2019

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