GENERAL INFO

Title: 000187826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20
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: -544.742059554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2880 0.3516 0.0380 0.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8392 -81.2642 -89.0838 -0.4096 0.3670 -0.5283

JOB |

Energies

Energy Value Units
SCF Done: -544.742051061 Eh
Zero-point correction 0.299242 Eh
Thermal correction to Energy 0.313751 Eh
Thermal correction to Enthalpy 0.314695 Eh
Thermal correction to Gibbs Free Energy 0.258872 Eh
Sum of electronic and zero-point Energies -544.442809 Eh
Sum of electronic and thermal Energies -544.428300 Eh
Sum of electronic and thermal Enthalpies -544.427356 Eh
Sum of electronic and thermal Free Energies -544.483179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2847 0.3542 0.0386 0.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8830 -81.2428 -89.0861 -0.3866 0.4053 -0.4845

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