GENERAL INFO

Title: 000228880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20
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: -544.741173573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2850 0.6674 0.0880 0.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4392 -82.7638 -88.5963 1.5754 -0.3561 0.1009

JOB |

Energies

Energy Value Units
SCF Done: -544.741152403 Eh
Zero-point correction 0.298414 Eh
Thermal correction to Energy 0.313208 Eh
Thermal correction to Enthalpy 0.314153 Eh
Thermal correction to Gibbs Free Energy 0.257344 Eh
Sum of electronic and zero-point Energies -544.442739 Eh
Sum of electronic and thermal Energies -544.427944 Eh
Sum of electronic and thermal Enthalpies -544.427000 Eh
Sum of electronic and thermal Free Energies -544.483808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2728 0.6732 -0.0829 0.7311

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4360 -82.9014 -88.5967 -1.6302 -0.3566 -0.0660

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